Log file opened on Wed Nov 26 11:15:34 2014 Host: etna.ii.uib.no pid: 30310 nodeid: 0 nnodes: 1 Gromacs version: VERSION 4.6.6 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftpack (built-in) Large file support: enabled RDTSCP usage: enabled Built on: Wed Aug 13 11:30:34 CEST 2014 Built by: venken@etna.ii.uib.no [CMAKE] Build OS/arch: Linux 2.6.32-431.11.2.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Build CPU family: 6 Model: 62 Stepping: 4 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU cc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) C compiler flags: -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer -funroll-all-loops -O3 -DNDEBUG :-) G R O M A C S (-: Great Red Oystrich Makes All Chemists Sane :-) VERSION 4.6.6 (-: Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2012,2013, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. :-) mdrun (-: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md nsteps = 2500000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 5 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 1000 nstxout = 0 nstvout = 0 nstfout = 0 nstcalcenergy = 100 nstenergy = 1000 nstxtcout = 5000 init-t = 0 delta-t = 0.02 xtcprec = 1000 fourierspacing = 0.12 nkx = 80 nky = 80 nkz = 80 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = V-rescale bPrintNHChains = FALSE nsttcouple = 5 epc = Parrinello-Rahman epctype = Isotropic nstpcouple = 5 tau-p = 12 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 3.00000e-04, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 3.00000e-04, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 3.00000e-04} refcoord-scaling = All posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = 0.005 rlist = 1.2 rlistlong = 1.2 nstcalclr = 0 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Shift vdw-modifier = None rvdw-switch = 0.9 rvdw = 1.2 epsilon-r = 2.5 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 185.964 4991.04 10498 ref-t: 320 320 320 tau-t: 1 1 1 anneal: No No No ann-npoints: 0 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 0 energygrp-flags[ 1]: 0 0 0 energygrp-flags[ 2]: 0 0 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 8 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.573 nm, Bond, atoms 37 38 multi-body bonded interactions: 0.990 nm, G96Angle, atoms 1562 1564 Minimum cell size due to bonded interactions: 1.089 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 1.570 nm Estimated maximum distance required for P-LINCS: 1.570 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME nodes, as there are too few total nodes for efficient splitting Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 8 cells with a minimum initial size of 1.963 nm The maximum allowed number of cells is: X 4 Y 4 Z 4 Domain decomposition grid 4 x 2 x 1, separate PME nodes 0 PME domain decomposition: 4 x 2 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 8 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Family: 6 Model: 62 Stepping: 4 Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Removing pbc first time Pinning threads with an auto-selected logical core stride of 1 Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 3063 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 17 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 1625 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 6 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 The initial domain decomposition cell size is: X 2.25 nm Y 4.50 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 2.250 nm atoms separated by up to 5 constraints (-rcon) 2.250 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 The minimum size for domain decomposition cells is 1.570 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.70 Y 0.35 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.570 nm atoms separated by up to 5 constraints (-rcon) 1.570 nm Making 2D domain decomposition grid 4 x 2 x 1, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 6247 Atoms There are: 6 VSites Charge group distribution at step 0: 380 383 526 520 401 380 334 329 Grid: 4 x 6 x 8 cells Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 1.24e-04 Initial temperature: 317.204 K Started mdrun on node 0 Thu Jan 1 01:00:00 1970 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.01872e+02 1.10617e+03 8.17835e+00 5.53965e+00 -3.75601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49852e+03 -2.89697e+03 -4.26338e+04 2.07168e+04 -2.19170e+04 Temperature Pressure (bar) Constr. rmsd 3.17913e+02 -3.83062e+02 1.30035e-04 DD step 4 load imb.: force 49.2% DD step 999 load imb.: force 31.0% Step Time Lambda 1000 20.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33416e+03 7.08352e+03 4.85035e+01 7.08210e+00 -4.89477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.63341e+04 -1.13354e+04 -6.61439e+04 2.07728e+04 -4.53710e+04 Temperature Pressure (bar) Constr. rmsd 3.18773e+02 3.54105e+01 1.80025e-04 DD step 1999 load imb.: force 31.2% Step Time Lambda 2000 40.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56594e+03 7.00096e+03 5.83321e+01 1.94197e+00 -5.13989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.67681e+04 -1.16727e+04 -6.92126e+04 2.07165e+04 -4.84961e+04 Temperature Pressure (bar) Constr. rmsd 3.17908e+02 -4.44229e+01 1.80503e-04 DD step 2999 load imb.: force 26.4% Step Time Lambda 3000 60.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41791e+03 7.04851e+03 5.10496e+01 9.60060e+00 -5.24425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.72266e+04 -1.17830e+04 -7.09251e+04 2.10295e+04 -4.98956e+04 Temperature Pressure (bar) Constr. rmsd 3.22711e+02 -2.57433e+00 1.94822e-04 DD step 3999 load imb.: force 32.5% Step Time Lambda 4000 80.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32931e+03 6.90360e+03 5.80348e+01 5.60135e+00 -5.31814e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73292e+04 -1.16236e+04 -7.18376e+04 2.10522e+04 -5.07854e+04 Temperature Pressure (bar) Constr. rmsd 3.23060e+02 -6.01381e+00 2.03597e-04 DD step 4999 load imb.: force 34.6% Step Time Lambda 5000 100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.69717e+03 6.96189e+03 2.82217e+01 9.19530e+00 -5.38809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.71103e+04 -1.17703e+04 -7.20650e+04 2.08734e+04 -5.11916e+04 Temperature Pressure (bar) Constr. rmsd 3.20315e+02 4.42827e+01 1.89935e-04 DD step 5999 load imb.: force 30.8% Step Time Lambda 6000 120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52294e+03 7.04401e+03 1.51501e+01 1.16293e+01 -5.37761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76734e+04 -1.18894e+04 -7.27452e+04 2.08679e+04 -5.18773e+04 Temperature Pressure (bar) Constr. rmsd 3.20232e+02 4.86980e+01 1.94535e-04 DD step 6999 load imb.: force 33.6% Step Time Lambda 7000 140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62118e+03 6.97404e+03 2.73102e+01 2.60274e+00 -5.47149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.70510e+04 -1.18328e+04 -7.29736e+04 2.07777e+04 -5.21959e+04 Temperature Pressure (bar) Constr. rmsd 3.18848e+02 3.05111e+01 1.81155e-04 DD step 7999 load imb.: force 31.7% Step Time Lambda 8000 160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60429e+03 6.88442e+03 5.24926e+01 4.95256e+00 -5.47885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75633e+04 -1.19935e+04 -7.37992e+04 2.09007e+04 -5.28985e+04 Temperature Pressure (bar) Constr. rmsd 3.20735e+02 4.68260e+01 1.87215e-04 DD step 8999 load imb.: force 33.5% Step Time Lambda 9000 180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36233e+03 6.94566e+03 2.88685e+01 6.69632e+00 -5.43187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74282e+04 -1.18852e+04 -7.32886e+04 2.11635e+04 -5.21251e+04 Temperature Pressure (bar) Constr. rmsd 3.24768e+02 6.14413e+01 1.95276e-04 DD step 9999 load imb.: force 30.8% Step Time Lambda 10000 200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57063e+03 6.84722e+03 3.78382e+01 7.37854e+00 -5.48605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78583e+04 -1.20320e+04 -7.42877e+04 2.08430e+04 -5.34447e+04 Temperature Pressure (bar) Constr. rmsd 3.19850e+02 8.35320e+01 1.96736e-04 DD step 10999 load imb.: force 29.7% Step Time Lambda 11000 220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25340e+03 6.89620e+03 3.87813e+01 2.06646e+00 -5.49658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.72681e+04 -1.17510e+04 -7.37944e+04 2.10676e+04 -5.27269e+04 Temperature Pressure (bar) Constr. rmsd 3.23296e+02 1.37387e+00 1.96244e-04 DD step 11999 load imb.: force 29.9% Step Time Lambda 12000 240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57679e+03 7.10195e+03 4.63445e+01 3.67666e+00 -5.53077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76520e+04 -1.21225e+04 -7.43534e+04 2.10139e+04 -5.33395e+04 Temperature Pressure (bar) Constr. rmsd 3.22472e+02 2.29768e+01 1.99607e-04 DD step 12999 load imb.: force 31.9% Step Time Lambda 13000 260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35016e+03 7.01462e+03 4.08151e+01 1.31490e+01 -5.55325e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.73736e+04 -1.18152e+04 -7.43026e+04 2.08371e+04 -5.34655e+04 Temperature Pressure (bar) Constr. rmsd 3.19759e+02 2.07907e+01 1.85287e-04 DD step 13999 load imb.: force 30.0% Step Time Lambda 14000 280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30976e+03 7.09964e+03 2.74029e+01 6.43276e+00 -5.49759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74613e+04 -1.18228e+04 -7.38167e+04 2.06897e+04 -5.31270e+04 Temperature Pressure (bar) Constr. rmsd 3.17498e+02 7.36284e+01 1.92533e-04 DD step 14999 load imb.: force 25.4% Step Time Lambda 15000 300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63043e+03 6.83233e+03 4.32651e+01 8.59701e+00 -5.52085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78611e+04 -1.19415e+04 -7.44965e+04 2.05913e+04 -5.39051e+04 Temperature Pressure (bar) Constr. rmsd 3.15987e+02 2.76560e+01 1.93059e-04 DD step 15999 load imb.: force 31.5% Step Time Lambda 16000 320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32654e+03 6.93160e+03 3.74148e+01 3.11435e+00 -5.53129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77740e+04 -1.18505e+04 -7.46387e+04 2.04627e+04 -5.41760e+04 Temperature Pressure (bar) Constr. rmsd 3.14014e+02 -8.27809e+00 2.10658e-04 DD step 16999 load imb.: force 30.7% Step Time Lambda 17000 340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30187e+03 6.85122e+03 3.54391e+01 5.46685e+00 -5.54512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.71560e+04 -1.17760e+04 -7.41893e+04 2.07722e+04 -5.34171e+04 Temperature Pressure (bar) Constr. rmsd 3.18763e+02 -4.81863e+01 1.94510e-04 DD step 17999 load imb.: force 31.4% Step Time Lambda 18000 360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39260e+03 7.05555e+03 3.88996e+01 7.56487e+00 -5.54197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76672e+04 -1.19413e+04 -7.45336e+04 2.10132e+04 -5.35205e+04 Temperature Pressure (bar) Constr. rmsd 3.22461e+02 -1.38427e+02 1.95463e-04 DD step 18999 load imb.: force 33.2% Step Time Lambda 19000 380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49569e+03 6.90055e+03 4.19827e+01 8.05720e+00 -5.56283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76857e+04 -1.19877e+04 -7.48554e+04 2.02493e+04 -5.46061e+04 Temperature Pressure (bar) Constr. rmsd 3.10739e+02 -3.39422e+00 1.86176e-04 DD step 19999 load imb.: force 31.6% Step Time Lambda 20000 400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40856e+03 6.92935e+03 2.36772e+01 8.77918e+00 -5.56420e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74144e+04 -1.19820e+04 -7.46680e+04 2.10489e+04 -5.36190e+04 Temperature Pressure (bar) Constr. rmsd 3.23010e+02 -7.03156e-01 1.95950e-04 DD step 20999 load imb.: force 37.0% Step Time Lambda 21000 420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44760e+03 6.88988e+03 2.34453e+01 9.80726e+00 -5.62263e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78687e+04 -1.20147e+04 -7.57390e+04 2.09808e+04 -5.47582e+04 Temperature Pressure (bar) Constr. rmsd 3.21964e+02 1.67133e+01 1.87778e-04 DD step 21999 load imb.: force 28.5% Step Time Lambda 22000 440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21534e+03 6.97663e+03 6.26606e+01 7.54444e+00 -5.64793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78321e+04 -1.18605e+04 -7.59098e+04 2.05866e+04 -5.53232e+04 Temperature Pressure (bar) Constr. rmsd 3.15915e+02 3.22400e+01 1.83600e-04 DD step 22999 load imb.: force 28.7% Step Time Lambda 23000 460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38994e+03 6.90703e+03 3.76579e+01 5.25407e+00 -5.67717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77949e+04 -1.19328e+04 -7.61595e+04 2.11363e+04 -5.50232e+04 Temperature Pressure (bar) Constr. rmsd 3.24350e+02 3.80872e+01 1.97710e-04 DD step 23999 load imb.: force 32.0% Step Time Lambda 24000 480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46548e+03 7.01280e+03 3.15100e+01 5.27596e+00 -5.65042e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79396e+04 -1.20056e+04 -7.59343e+04 2.07656e+04 -5.51687e+04 Temperature Pressure (bar) Constr. rmsd 3.18662e+02 2.02022e+01 1.97136e-04 DD step 24999 load imb.: force 34.6% Step Time Lambda 25000 500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49491e+03 7.03438e+03 2.81326e+01 1.79620e+00 -5.58516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83708e+04 -1.21316e+04 -7.57947e+04 2.07817e+04 -5.50130e+04 Temperature Pressure (bar) Constr. rmsd 3.18909e+02 9.65910e+01 1.79840e-04 DD step 25999 load imb.: force 33.1% Step Time Lambda 26000 520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47046e+03 6.96029e+03 4.04107e+01 1.36825e+00 -5.58907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81334e+04 -1.20540e+04 -7.56056e+04 2.10481e+04 -5.45575e+04 Temperature Pressure (bar) Constr. rmsd 3.22997e+02 -7.72262e+01 2.18411e-04 DD step 26999 load imb.: force 37.2% Step Time Lambda 27000 540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41942e+03 6.92367e+03 3.01698e+01 3.25872e+00 -5.63273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80164e+04 -1.19581e+04 -7.59252e+04 2.08960e+04 -5.50292e+04 Temperature Pressure (bar) Constr. rmsd 3.20663e+02 5.78993e+01 1.81512e-04 DD step 27999 load imb.: force 34.1% Step Time Lambda 28000 560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55421e+03 7.00248e+03 3.49041e+01 5.78730e+00 -5.65364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79707e+04 -1.20927e+04 -7.60023e+04 2.07099e+04 -5.52924e+04 Temperature Pressure (bar) Constr. rmsd 3.17808e+02 8.26840e+01 1.90008e-04 DD step 28999 load imb.: force 32.1% Step Time Lambda 29000 580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43785e+03 6.80344e+03 4.18268e+01 1.01110e+01 -5.64624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76655e+04 -1.19106e+04 -7.57453e+04 2.08076e+04 -5.49377e+04 Temperature Pressure (bar) Constr. rmsd 3.19307e+02 2.38955e+01 1.70351e-04 DD step 29999 load imb.: force 31.4% Step Time Lambda 30000 600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56747e+03 7.02921e+03 3.79393e+01 1.34380e+01 -5.68444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79143e+04 -1.20591e+04 -7.61698e+04 2.07298e+04 -5.54399e+04 Temperature Pressure (bar) Constr. rmsd 3.18113e+02 3.43112e+01 1.76288e-04 DD step 30999 load imb.: force 33.4% Step Time Lambda 31000 620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42709e+03 7.03299e+03 5.69023e+01 3.97847e+00 -5.63496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82290e+04 -1.21583e+04 -7.62159e+04 2.09139e+04 -5.53019e+04 Temperature Pressure (bar) Constr. rmsd 3.20938e+02 -4.05135e+01 1.96236e-04 DD step 31999 load imb.: force 36.4% Step Time Lambda 32000 640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38138e+03 7.13474e+03 3.03946e+01 4.55596e+00 -5.69194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79605e+04 -1.19872e+04 -7.63161e+04 2.09801e+04 -5.53360e+04 Temperature Pressure (bar) Constr. rmsd 3.21953e+02 2.43619e+01 1.94807e-04 DD step 32999 load imb.: force 38.4% Step Time Lambda 33000 660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48622e+03 7.11940e+03 2.85031e+01 6.53544e+00 -5.68906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80084e+04 -1.19248e+04 -7.61832e+04 2.11494e+04 -5.50338e+04 Temperature Pressure (bar) Constr. rmsd 3.24552e+02 -1.67010e+01 1.91675e-04 DD step 33999 load imb.: force 37.5% Step Time Lambda 34000 680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63120e+03 6.97112e+03 4.17595e+01 5.01819e+00 -5.70065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82247e+04 -1.21093e+04 -7.66914e+04 2.06821e+04 -5.60094e+04 Temperature Pressure (bar) Constr. rmsd 3.17380e+02 7.92892e+01 2.01161e-04 DD step 34999 load imb.: force 40.0% Step Time Lambda 35000 700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60185e+03 6.99724e+03 4.19633e+01 5.06809e+00 -5.68241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79484e+04 -1.21485e+04 -7.62749e+04 2.03881e+04 -5.58868e+04 Temperature Pressure (bar) Constr. rmsd 3.12870e+02 -1.94286e+00 1.95010e-04 DD step 35999 load imb.: force 37.0% Step Time Lambda 36000 720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42879e+03 6.93053e+03 2.45333e+01 4.54995e+00 -5.67774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76686e+04 -1.19312e+04 -7.59888e+04 2.07121e+04 -5.52767e+04 Temperature Pressure (bar) Constr. rmsd 3.17841e+02 -9.45781e+01 1.81406e-04 DD step 36999 load imb.: force 40.2% Step Time Lambda 37000 740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56649e+03 7.17627e+03 3.79747e+01 2.42657e+00 -5.75779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77131e+04 -1.21039e+04 -7.66117e+04 2.06151e+04 -5.59966e+04 Temperature Pressure (bar) Constr. rmsd 3.16352e+02 -1.67836e+01 1.88300e-04 DD step 37999 load imb.: force 42.0% Step Time Lambda 38000 760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31778e+03 6.78974e+03 3.28634e+01 7.53891e+00 -5.73719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77944e+04 -1.18613e+04 -7.68797e+04 2.08993e+04 -5.59804e+04 Temperature Pressure (bar) Constr. rmsd 3.20714e+02 9.75473e+00 2.10647e-04 DD step 38999 load imb.: force 38.5% Step Time Lambda 39000 780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27567e+03 6.73960e+03 3.08810e+01 5.55410e+00 -5.66018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78208e+04 -1.19836e+04 -7.63546e+04 2.11204e+04 -5.52342e+04 Temperature Pressure (bar) Constr. rmsd 3.24106e+02 9.33538e+01 1.99456e-04 DD step 39999 load imb.: force 41.9% Step Time Lambda 40000 800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31112e+03 6.97923e+03 3.36194e+01 8.18084e+00 -5.66350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81131e+04 -1.20244e+04 -7.64404e+04 2.07663e+04 -5.56741e+04 Temperature Pressure (bar) Constr. rmsd 3.18673e+02 -6.42265e+01 1.90906e-04 DD step 40999 load imb.: force 41.9% Step Time Lambda 41000 820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32984e+03 6.93574e+03 3.61303e+01 4.58512e+00 -5.65384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78979e+04 -1.18658e+04 -7.59958e+04 2.10334e+04 -5.49623e+04 Temperature Pressure (bar) Constr. rmsd 3.22772e+02 5.54570e+01 1.76202e-04 DD step 41999 load imb.: force 40.4% Step Time Lambda 42000 840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23718e+03 6.98961e+03 3.08290e+01 4.54513e+00 -5.73514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80957e+04 -1.19499e+04 -7.71349e+04 2.09416e+04 -5.61932e+04 Temperature Pressure (bar) Constr. rmsd 3.21363e+02 3.18420e+01 2.03206e-04 DD step 42999 load imb.: force 41.0% Step Time Lambda 43000 860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55489e+03 6.90037e+03 3.47908e+01 5.82963e+00 -5.75640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80476e+04 -1.20698e+04 -7.71856e+04 2.11220e+04 -5.60636e+04 Temperature Pressure (bar) Constr. rmsd 3.24131e+02 7.87047e+01 2.04967e-04 DD step 43999 load imb.: force 38.1% Step Time Lambda 44000 880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60987e+03 6.95838e+03 3.84759e+01 2.95927e+00 -5.77759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80972e+04 -1.21286e+04 -7.73920e+04 2.08121e+04 -5.65799e+04 Temperature Pressure (bar) Constr. rmsd 3.19375e+02 -1.36476e+01 1.99448e-04 DD step 44999 load imb.: force 39.3% Step Time Lambda 45000 900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62982e+03 7.01103e+03 2.59837e+01 1.66168e+00 -5.72714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80240e+04 -1.22072e+04 -7.68340e+04 2.04346e+04 -5.63994e+04 Temperature Pressure (bar) Constr. rmsd 3.13582e+02 1.55384e+02 1.85126e-04 DD step 45999 load imb.: force 39.4% Step Time Lambda 46000 920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39751e+03 6.96671e+03 3.52621e+01 2.49656e+00 -5.74857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78836e+04 -1.19484e+04 -7.69157e+04 2.13570e+04 -5.55587e+04 Temperature Pressure (bar) Constr. rmsd 3.27738e+02 -1.74416e+01 1.84938e-04 DD step 46999 load imb.: force 39.0% Step Time Lambda 47000 940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61647e+03 6.92282e+03 2.01609e+01 4.81186e+00 -5.73074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82606e+04 -1.22619e+04 -7.72657e+04 2.11912e+04 -5.60745e+04 Temperature Pressure (bar) Constr. rmsd 3.25193e+02 -6.77459e+00 1.89672e-04 DD step 47999 load imb.: force 39.8% Step Time Lambda 48000 960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31055e+03 6.92257e+03 3.90269e+01 4.83108e+00 -5.72946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80430e+04 -1.19369e+04 -7.69975e+04 2.04052e+04 -5.65923e+04 Temperature Pressure (bar) Constr. rmsd 3.13132e+02 1.00449e+01 1.88441e-04 DD step 48999 load imb.: force 36.0% Step Time Lambda 49000 980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47612e+03 6.89620e+03 2.16294e+01 3.50382e+00 -5.72627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78561e+04 -1.20665e+04 -7.67878e+04 2.13159e+04 -5.54720e+04 Temperature Pressure (bar) Constr. rmsd 3.27106e+02 7.53082e+01 1.95071e-04 DD step 49999 load imb.: force 38.4% Step Time Lambda 50000 1000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20816e+03 6.58721e+03 3.58648e+01 3.97258e+00 -5.72422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78508e+04 -1.18318e+04 -7.70896e+04 2.03868e+04 -5.67028e+04 Temperature Pressure (bar) Constr. rmsd 3.12849e+02 9.76074e+01 1.75790e-04 DD step 50999 load imb.: force 41.5% Step Time Lambda 51000 1020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55308e+03 7.02453e+03 2.49662e+01 6.45567e+00 -5.76890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79722e+04 -1.19080e+04 -7.69602e+04 2.15319e+04 -5.54283e+04 Temperature Pressure (bar) Constr. rmsd 3.30422e+02 -8.14564e+01 2.11317e-04 DD step 51999 load imb.: force 40.0% Step Time Lambda 52000 1040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34182e+03 6.80430e+03 2.80563e+01 3.97961e+00 -5.70514e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82488e+04 -1.19293e+04 -7.70512e+04 2.10543e+04 -5.59969e+04 Temperature Pressure (bar) Constr. rmsd 3.23093e+02 1.66842e+02 1.92118e-04 DD step 52999 load imb.: force 41.0% Step Time Lambda 53000 1060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46230e+03 7.12075e+03 3.75157e+01 2.95466e+00 -5.75865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84850e+04 -1.21514e+04 -7.75994e+04 2.08469e+04 -5.67525e+04 Temperature Pressure (bar) Constr. rmsd 3.19910e+02 5.40536e+01 2.06354e-04 DD step 53999 load imb.: force 39.4% Step Time Lambda 54000 1080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29963e+03 7.04675e+03 4.53153e+01 3.24075e+00 -5.71545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86028e+04 -1.20492e+04 -7.74116e+04 2.07424e+04 -5.66692e+04 Temperature Pressure (bar) Constr. rmsd 3.18306e+02 1.33910e+02 1.97085e-04 DD step 54999 load imb.: force 39.5% Step Time Lambda 55000 1100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50086e+03 6.92866e+03 4.95961e+01 3.32081e+00 -5.72226e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82140e+04 -1.21475e+04 -7.71016e+04 2.15050e+04 -5.55967e+04 Temperature Pressure (bar) Constr. rmsd 3.30008e+02 4.03381e+01 1.99212e-04 DD step 55999 load imb.: force 36.7% Step Time Lambda 56000 1120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52512e+03 6.88396e+03 3.54168e+01 3.44582e+00 -5.75969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78809e+04 -1.20060e+04 -7.70359e+04 2.11083e+04 -5.59275e+04 Temperature Pressure (bar) Constr. rmsd 3.23922e+02 -3.35691e+01 1.96030e-04 DD step 56999 load imb.: force 39.6% Step Time Lambda 57000 1140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47802e+03 6.94638e+03 3.11217e+01 5.38693e+00 -5.75934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78514e+04 -1.20374e+04 -7.70213e+04 2.09982e+04 -5.60231e+04 Temperature Pressure (bar) Constr. rmsd 3.22232e+02 -1.24527e+02 1.97619e-04 DD step 57999 load imb.: force 43.7% Step Time Lambda 58000 1160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52755e+03 7.14044e+03 5.91510e+01 4.58208e+00 -5.71836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79567e+04 -1.21172e+04 -7.65258e+04 2.06591e+04 -5.58668e+04 Temperature Pressure (bar) Constr. rmsd 3.17027e+02 1.30935e+01 1.92323e-04 DD step 58999 load imb.: force 36.1% Step Time Lambda 59000 1180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39611e+03 7.02749e+03 3.42098e+01 4.09292e+00 -5.75044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80208e+04 -1.19853e+04 -7.70485e+04 2.05859e+04 -5.64626e+04 Temperature Pressure (bar) Constr. rmsd 3.15905e+02 -1.20596e+02 1.87712e-04 DD step 59999 load imb.: force 35.1% Step Time Lambda 60000 1200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63657e+03 7.03335e+03 4.86435e+01 3.03646e+00 -5.78728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79580e+04 -1.20369e+04 -7.71460e+04 2.09836e+04 -5.61624e+04 Temperature Pressure (bar) Constr. rmsd 3.22008e+02 4.16358e+01 2.13855e-04 DD step 60999 load imb.: force 46.7% Step Time Lambda 61000 1220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44704e+03 7.00655e+03 2.80971e+01 2.43206e+00 -5.77101e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81593e+04 -1.20692e+04 -7.74544e+04 2.09417e+04 -5.65127e+04 Temperature Pressure (bar) Constr. rmsd 3.21365e+02 -2.89675e+01 2.04116e-04 DD step 61999 load imb.: force 40.1% Step Time Lambda 62000 1240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47641e+03 6.83809e+03 3.34831e+01 1.94697e+00 -5.73311e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81088e+04 -1.19680e+04 -7.70580e+04 2.10332e+04 -5.60248e+04 Temperature Pressure (bar) Constr. rmsd 3.22768e+02 -5.14144e+01 1.91658e-04 DD step 62999 load imb.: force 37.2% Step Time Lambda 63000 1260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34522e+03 6.82492e+03 4.54408e+01 1.54944e+00 -5.75009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77088e+04 -1.18186e+04 -7.68112e+04 2.07928e+04 -5.60184e+04 Temperature Pressure (bar) Constr. rmsd 3.19080e+02 2.91815e+01 1.90174e-04 DD step 63999 load imb.: force 39.2% Step Time Lambda 64000 1280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63392e+03 6.92086e+03 3.78150e+01 3.44605e+00 -5.77279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78528e+04 -1.20836e+04 -7.70682e+04 2.06945e+04 -5.63737e+04 Temperature Pressure (bar) Constr. rmsd 3.17571e+02 -1.33245e+01 1.90951e-04 DD step 64999 load imb.: force 39.3% Step Time Lambda 65000 1300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57970e+03 6.94793e+03 3.16440e+01 8.75927e+00 -5.75504e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83653e+04 -1.20781e+04 -7.74258e+04 2.10140e+04 -5.64118e+04 Temperature Pressure (bar) Constr. rmsd 3.22474e+02 -1.72912e+01 2.10332e-04 DD step 65999 load imb.: force 40.4% Step Time Lambda 66000 1320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33011e+03 6.96929e+03 1.84387e+01 3.40494e+00 -5.71086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76642e+04 -1.20321e+04 -7.64836e+04 2.04494e+04 -5.60342e+04 Temperature Pressure (bar) Constr. rmsd 3.13810e+02 -6.91338e+01 1.74492e-04 DD step 66999 load imb.: force 35.5% Step Time Lambda 67000 1340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44824e+03 7.04641e+03 4.18201e+01 5.36506e+00 -5.70697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87218e+04 -1.21607e+04 -7.74103e+04 2.07169e+04 -5.66934e+04 Temperature Pressure (bar) Constr. rmsd 3.17914e+02 6.06630e+01 1.80553e-04 DD step 67999 load imb.: force 37.1% Step Time Lambda 68000 1360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54469e+03 6.97495e+03 3.08551e+01 4.77371e+00 -5.76981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82029e+04 -1.21579e+04 -7.75036e+04 2.09522e+04 -5.65514e+04 Temperature Pressure (bar) Constr. rmsd 3.21525e+02 5.16251e+01 1.94208e-04 DD step 68999 load imb.: force 40.8% Step Time Lambda 69000 1380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46033e+03 6.92674e+03 4.17212e+01 3.62107e+00 -5.74846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80715e+04 -1.19596e+04 -7.70832e+04 2.12550e+04 -5.58282e+04 Temperature Pressure (bar) Constr. rmsd 3.26172e+02 4.74860e+01 1.87785e-04 DD step 69999 load imb.: force 41.7% Step Time Lambda 70000 1400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65348e+03 7.01329e+03 2.54704e+01 1.34562e+00 -5.81639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79550e+04 -1.22299e+04 -7.76552e+04 2.08982e+04 -5.67570e+04 Temperature Pressure (bar) Constr. rmsd 3.20697e+02 -1.03810e+02 2.11284e-04 DD step 70999 load imb.: force 41.8% Step Time Lambda 71000 1420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27164e+03 7.06361e+03 2.89583e+01 5.80385e+00 -5.75868e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84968e+04 -1.20651e+04 -7.77787e+04 2.04778e+04 -5.73009e+04 Temperature Pressure (bar) Constr. rmsd 3.14246e+02 2.54260e+00 2.14974e-04 DD step 71999 load imb.: force 43.8% Step Time Lambda 72000 1440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48323e+03 6.93797e+03 2.79606e+01 1.07855e+01 -5.74991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75481e+04 -1.20230e+04 -7.66102e+04 2.11713e+04 -5.54390e+04 Temperature Pressure (bar) Constr. rmsd 3.24887e+02 -5.70402e+01 2.06857e-04 DD step 72999 load imb.: force 44.6% Step Time Lambda 73000 1460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40323e+03 6.95233e+03 3.65950e+01 5.36118e+00 -5.72702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80156e+04 -1.21500e+04 -7.70382e+04 2.07435e+04 -5.62947e+04 Temperature Pressure (bar) Constr. rmsd 3.18323e+02 6.03513e+01 1.83788e-04 DD step 73999 load imb.: force 41.2% Step Time Lambda 74000 1480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19653e+03 7.09733e+03 3.78630e+01 4.69925e+00 -5.80229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79264e+04 -1.20006e+04 -7.76135e+04 2.06965e+04 -5.69170e+04 Temperature Pressure (bar) Constr. rmsd 3.17602e+02 5.49937e+00 1.86324e-04 DD step 74999 load imb.: force 44.2% Step Time Lambda 75000 1500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39917e+03 6.97259e+03 3.50320e+01 1.92830e+00 -5.75299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78146e+04 -1.19737e+04 -7.69095e+04 2.10938e+04 -5.58157e+04 Temperature Pressure (bar) Constr. rmsd 3.23699e+02 -2.60836e+01 1.91659e-04 DD step 75999 load imb.: force 40.6% Step Time Lambda 76000 1520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45403e+03 7.14423e+03 4.34908e+01 2.55376e+00 -5.81210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81359e+04 -1.20785e+04 -7.76911e+04 2.06801e+04 -5.70110e+04 Temperature Pressure (bar) Constr. rmsd 3.17350e+02 -2.12856e+01 1.78776e-04 DD step 76999 load imb.: force 40.9% Step Time Lambda 77000 1540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46045e+03 7.07828e+03 3.44081e+01 7.15184e+00 -5.79123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79046e+04 -1.19597e+04 -7.71964e+04 2.09836e+04 -5.62128e+04 Temperature Pressure (bar) Constr. rmsd 3.22007e+02 8.01707e+01 1.79923e-04 DD step 77999 load imb.: force 46.2% Step Time Lambda 78000 1560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46353e+03 6.89952e+03 2.51412e+01 4.27288e+00 -5.80216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82745e+04 -1.20287e+04 -7.79323e+04 2.07068e+04 -5.72255e+04 Temperature Pressure (bar) Constr. rmsd 3.17760e+02 -3.98698e+01 1.89804e-04 DD step 78999 load imb.: force 42.2% Step Time Lambda 79000 1580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43760e+03 6.85798e+03 2.67564e+01 9.86938e+00 -5.75596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81862e+04 -1.19622e+04 -7.73757e+04 2.12850e+04 -5.60907e+04 Temperature Pressure (bar) Constr. rmsd 3.26632e+02 7.28913e+01 2.01313e-04 DD step 79999 load imb.: force 45.3% Step Time Lambda 80000 1600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40000e+03 6.88784e+03 3.10059e+01 5.10253e+00 -5.75980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78480e+04 -1.19624e+04 -7.70843e+04 2.09637e+04 -5.61206e+04 Temperature Pressure (bar) Constr. rmsd 3.21702e+02 -6.09859e+01 1.98241e-04 DD step 80999 load imb.: force 41.1% Step Time Lambda 81000 1620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54792e+03 6.98132e+03 3.16914e+01 4.09339e+00 -5.74476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80849e+04 -1.19779e+04 -7.69454e+04 2.06108e+04 -5.63346e+04 Temperature Pressure (bar) Constr. rmsd 3.16286e+02 -5.16154e+00 2.03064e-04 DD step 81999 load imb.: force 38.8% Step Time Lambda 82000 1640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47007e+03 7.13550e+03 4.07015e+01 6.75971e+00 -5.72309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81733e+04 -1.19906e+04 -7.67418e+04 2.09071e+04 -5.58347e+04 Temperature Pressure (bar) Constr. rmsd 3.20833e+02 1.08096e+02 1.93292e-04 DD step 82999 load imb.: force 44.0% Step Time Lambda 83000 1660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42897e+03 7.01286e+03 3.45628e+01 4.85694e+00 -5.77231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78795e+04 -1.19531e+04 -7.70745e+04 2.06198e+04 -5.64547e+04 Temperature Pressure (bar) Constr. rmsd 3.16425e+02 -3.15266e+01 1.94182e-04 DD step 83999 load imb.: force 42.5% Step Time Lambda 84000 1680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47050e+03 6.99019e+03 3.50620e+01 2.13144e+00 -5.79931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81239e+04 -1.21213e+04 -7.77405e+04 2.13067e+04 -5.64338e+04 Temperature Pressure (bar) Constr. rmsd 3.26965e+02 4.58456e+01 1.89860e-04 DD step 84999 load imb.: force 42.3% Step Time Lambda 85000 1700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33771e+03 6.91408e+03 3.10321e+01 1.02471e+01 -5.74809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84557e+04 -1.20181e+04 -7.76616e+04 2.06537e+04 -5.70079e+04 Temperature Pressure (bar) Constr. rmsd 3.16945e+02 1.38589e+02 1.80518e-04 DD step 85999 load imb.: force 40.6% Step Time Lambda 86000 1720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58442e+03 7.05004e+03 2.65234e+01 1.14844e+00 -5.77227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83414e+04 -1.21692e+04 -7.75712e+04 2.09713e+04 -5.65999e+04 Temperature Pressure (bar) Constr. rmsd 3.21818e+02 7.31644e+01 2.07457e-04 DD step 86999 load imb.: force 40.6% Step Time Lambda 87000 1740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40588e+03 6.97982e+03 2.61465e+01 1.33207e+00 -5.72386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77136e+04 -1.19554e+04 -7.64945e+04 2.07580e+04 -5.57365e+04 Temperature Pressure (bar) Constr. rmsd 3.18545e+02 -8.41082e+01 2.00495e-04 DD step 87999 load imb.: force 39.7% Step Time Lambda 88000 1760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53369e+03 6.66281e+03 3.18056e+01 1.16947e+01 -5.76505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76748e+04 -1.18609e+04 -7.69462e+04 2.07468e+04 -5.61994e+04 Temperature Pressure (bar) Constr. rmsd 3.18373e+02 4.34535e+00 1.87900e-04 DD step 88999 load imb.: force 45.4% Step Time Lambda 89000 1780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41193e+03 7.04226e+03 3.47974e+01 1.69179e+00 -5.73689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82507e+04 -1.21853e+04 -7.73142e+04 2.08885e+04 -5.64257e+04 Temperature Pressure (bar) Constr. rmsd 3.20547e+02 7.02883e+01 1.92399e-04 DD step 89999 load imb.: force 44.1% Step Time Lambda 90000 1800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60541e+03 6.77546e+03 2.55866e+01 5.96952e+00 -5.78694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80112e+04 -1.21163e+04 -7.75844e+04 2.09320e+04 -5.66525e+04 Temperature Pressure (bar) Constr. rmsd 3.21215e+02 7.39415e+01 1.85497e-04 DD step 90999 load imb.: force 45.8% Step Time Lambda 91000 1820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35109e+03 6.93739e+03 1.89880e+01 6.44820e+00 -5.78006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77613e+04 -1.18940e+04 -7.71420e+04 2.08988e+04 -5.62431e+04 Temperature Pressure (bar) Constr. rmsd 3.20706e+02 -4.77683e+01 2.02236e-04 DD step 91999 load imb.: force 44.4% Step Time Lambda 92000 1840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50470e+03 7.07118e+03 2.23464e+01 6.35101e+00 -5.78558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78430e+04 -1.22462e+04 -7.73405e+04 2.08897e+04 -5.64508e+04 Temperature Pressure (bar) Constr. rmsd 3.20567e+02 -1.04269e+02 2.05744e-04 DD step 92999 load imb.: force 39.0% Step Time Lambda 93000 1860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49336e+03 7.01726e+03 5.04554e+01 2.44479e+00 -5.76591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81913e+04 -1.20520e+04 -7.73388e+04 2.09899e+04 -5.63489e+04 Temperature Pressure (bar) Constr. rmsd 3.22105e+02 -6.64232e+00 1.88324e-04 DD step 93999 load imb.: force 42.8% Step Time Lambda 94000 1880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54773e+03 6.76675e+03 2.64644e+01 3.00706e+00 -5.77840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76418e+04 -1.19115e+04 -7.69934e+04 2.09267e+04 -5.60666e+04 Temperature Pressure (bar) Constr. rmsd 3.21134e+02 6.28104e+00 1.82104e-04 DD step 94999 load imb.: force 43.5% Step Time Lambda 95000 1900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56314e+03 6.87858e+03 3.17324e+01 6.79402e+00 -5.80489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79369e+04 -1.21136e+04 -7.76191e+04 2.05686e+04 -5.70505e+04 Temperature Pressure (bar) Constr. rmsd 3.15640e+02 2.79913e+00 1.88936e-04 DD step 95999 load imb.: force 42.9% Step Time Lambda 96000 1920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25979e+03 6.84556e+03 2.26225e+01 1.55561e+01 -5.74419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80779e+04 -1.19644e+04 -7.73406e+04 2.10831e+04 -5.62575e+04 Temperature Pressure (bar) Constr. rmsd 3.23535e+02 -2.33037e+01 1.92425e-04 DD step 96999 load imb.: force 41.9% Step Time Lambda 97000 1940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60943e+03 6.92391e+03 6.10354e+01 4.05901e+00 -5.74192e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76296e+04 -1.20337e+04 -7.64841e+04 2.02819e+04 -5.62022e+04 Temperature Pressure (bar) Constr. rmsd 3.11239e+02 2.30219e+01 1.74396e-04 DD step 97999 load imb.: force 40.7% Step Time Lambda 98000 1960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41125e+03 6.88322e+03 2.70236e+01 5.20918e+00 -5.77007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80289e+04 -1.20727e+04 -7.74756e+04 2.09213e+04 -5.65543e+04 Temperature Pressure (bar) Constr. rmsd 3.21051e+02 -7.86777e+01 1.96137e-04 DD step 98999 load imb.: force 43.7% Step Time Lambda 99000 1980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43168e+03 6.85642e+03 3.06560e+01 3.63666e+00 -5.79857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77859e+04 -1.18428e+04 -7.72920e+04 2.06552e+04 -5.66368e+04 Temperature Pressure (bar) Constr. rmsd 3.16968e+02 -6.13618e+01 1.97872e-04 DD step 99999 load imb.: force 39.2% Step Time Lambda 100000 2000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49005e+03 6.90638e+03 2.14196e+01 2.14624e+00 -5.71898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81631e+04 -1.20252e+04 -7.69580e+04 2.04313e+04 -5.65267e+04 Temperature Pressure (bar) Constr. rmsd 3.13532e+02 -3.64409e+01 1.80022e-04 DD step 100999 load imb.: force 40.6% Step Time Lambda 101000 2020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32720e+03 6.94622e+03 2.57477e+01 2.15339e+00 -5.74001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83679e+04 -1.20903e+04 -7.75570e+04 2.07252e+04 -5.68318e+04 Temperature Pressure (bar) Constr. rmsd 3.18042e+02 6.58869e+01 1.85014e-04 DD step 101999 load imb.: force 40.8% Step Time Lambda 102000 2040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49686e+03 7.05037e+03 3.49004e+01 4.11039e+00 -5.70546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79584e+04 -1.21111e+04 -7.65379e+04 2.11037e+04 -5.54342e+04 Temperature Pressure (bar) Constr. rmsd 3.23851e+02 8.23715e+01 2.08599e-04 DD step 102999 load imb.: force 40.8% Step Time Lambda 103000 2060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37478e+03 6.92313e+03 4.70351e+01 1.14152e+00 -5.78199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78300e+04 -1.20364e+04 -7.73403e+04 2.09276e+04 -5.64127e+04 Temperature Pressure (bar) Constr. rmsd 3.21148e+02 -3.36685e+01 1.97745e-04 DD step 103999 load imb.: force 39.0% Step Time Lambda 104000 2080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53845e+03 6.82393e+03 4.21506e+01 4.95638e+00 -5.78321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78982e+04 -1.19912e+04 -7.73121e+04 2.05937e+04 -5.67183e+04 Temperature Pressure (bar) Constr. rmsd 3.16025e+02 1.06432e+01 1.76092e-04 DD step 104999 load imb.: force 36.5% Step Time Lambda 105000 2100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37208e+03 6.95284e+03 3.34247e+01 1.52463e+00 -5.77005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78611e+04 -1.18619e+04 -7.70637e+04 2.10875e+04 -5.59761e+04 Temperature Pressure (bar) Constr. rmsd 3.23602e+02 1.97522e+01 1.91699e-04 DD step 105999 load imb.: force 38.1% Step Time Lambda 106000 2120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14309e+03 7.08799e+03 3.06257e+01 6.28068e+00 -5.79220e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82286e+04 -1.19715e+04 -7.78541e+04 2.09519e+04 -5.69022e+04 Temperature Pressure (bar) Constr. rmsd 3.21520e+02 -4.06267e+01 2.11484e-04 DD step 106999 load imb.: force 41.9% Step Time Lambda 107000 2140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52184e+03 6.80259e+03 2.76962e+01 3.28482e+00 -5.81255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81723e+04 -1.21059e+04 -7.80483e+04 2.09737e+04 -5.70745e+04 Temperature Pressure (bar) Constr. rmsd 3.21856e+02 -1.10383e+02 2.00978e-04 DD step 107999 load imb.: force 37.4% Step Time Lambda 108000 2160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58823e+03 6.87803e+03 4.69203e+01 4.57143e+00 -5.77913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80433e+04 -1.19544e+04 -7.72713e+04 2.05921e+04 -5.66793e+04 Temperature Pressure (bar) Constr. rmsd 3.15999e+02 1.69779e+01 1.82191e-04 DD step 108999 load imb.: force 37.0% Step Time Lambda 109000 2180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27653e+03 6.88581e+03 4.14786e+01 3.67834e+00 -5.80036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75523e+04 -1.18899e+04 -7.72383e+04 2.11298e+04 -5.61085e+04 Temperature Pressure (bar) Constr. rmsd 3.24251e+02 -3.95940e+01 2.15883e-04 DD step 109999 load imb.: force 39.1% Step Time Lambda 110000 2200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52192e+03 6.98638e+03 3.78855e+01 6.85189e+00 -5.77156e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84567e+04 -1.21426e+04 -7.77618e+04 2.08786e+04 -5.68833e+04 Temperature Pressure (bar) Constr. rmsd 3.20396e+02 3.00799e+01 2.02788e-04 DD step 110999 load imb.: force 40.7% Step Time Lambda 111000 2220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35466e+03 6.88327e+03 3.34299e+01 4.30443e+00 -5.75698e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88930e+04 -1.20971e+04 -7.82842e+04 2.10654e+04 -5.72188e+04 Temperature Pressure (bar) Constr. rmsd 3.23263e+02 -3.43542e+01 1.99920e-04 DD step 111999 load imb.: force 40.4% Step Time Lambda 112000 2240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39234e+03 7.03827e+03 2.36785e+01 5.52646e+00 -5.75182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83429e+04 -1.19916e+04 -7.73929e+04 2.06591e+04 -5.67338e+04 Temperature Pressure (bar) Constr. rmsd 3.17028e+02 1.40222e+02 2.00866e-04 DD step 112999 load imb.: force 36.3% Step Time Lambda 113000 2260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31406e+03 7.04281e+03 3.79591e+01 1.99163e+00 -5.76725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82140e+04 -1.19566e+04 -7.74463e+04 2.06042e+04 -5.68421e+04 Temperature Pressure (bar) Constr. rmsd 3.16185e+02 1.21327e+01 2.02598e-04 DD step 113999 load imb.: force 36.5% Step Time Lambda 114000 2280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39828e+03 6.94162e+03 1.41300e+01 8.63033e+00 -5.77951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83782e+04 -1.21279e+04 -7.79385e+04 2.07973e+04 -5.71412e+04 Temperature Pressure (bar) Constr. rmsd 3.19149e+02 1.00549e+02 1.97835e-04 DD step 114999 load imb.: force 42.8% Step Time Lambda 115000 2300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35111e+03 6.87469e+03 3.47667e+01 4.65858e+00 -5.74808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81287e+04 -1.21357e+04 -7.74800e+04 2.11578e+04 -5.63222e+04 Temperature Pressure (bar) Constr. rmsd 3.24681e+02 -1.62573e+01 2.14733e-04 DD step 115999 load imb.: force 40.2% Step Time Lambda 116000 2320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58603e+03 6.92512e+03 3.68700e+01 4.34965e+00 -5.81327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81291e+04 -1.20037e+04 -7.77132e+04 2.10860e+04 -5.66272e+04 Temperature Pressure (bar) Constr. rmsd 3.23579e+02 3.87156e+01 2.02942e-04 DD step 116999 load imb.: force 35.5% Step Time Lambda 117000 2340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47265e+03 6.92547e+03 3.65295e+01 3.11064e+00 -5.76454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84427e+04 -1.22052e+04 -7.78555e+04 2.10575e+04 -5.67980e+04 Temperature Pressure (bar) Constr. rmsd 3.23141e+02 3.57001e+01 1.99658e-04 DD step 117999 load imb.: force 42.5% Step Time Lambda 118000 2360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36343e+03 7.05026e+03 3.85124e+01 7.52221e+00 -5.77386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83454e+04 -1.21305e+04 -7.77547e+04 2.11842e+04 -5.65705e+04 Temperature Pressure (bar) Constr. rmsd 3.25085e+02 1.53859e+02 1.99363e-04 DD step 118999 load imb.: force 36.9% Step Time Lambda 119000 2380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43708e+03 7.08418e+03 3.43608e+01 5.50777e+00 -5.77276e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84018e+04 -1.21217e+04 -7.76900e+04 2.11647e+04 -5.65253e+04 Temperature Pressure (bar) Constr. rmsd 3.24786e+02 -9.17673e+01 2.18610e-04 DD step 119999 load imb.: force 30.6% Step Time Lambda 120000 2400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56016e+03 6.91701e+03 2.28793e+01 3.53151e+00 -5.75121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81534e+04 -1.21554e+04 -7.73173e+04 2.08913e+04 -5.64260e+04 Temperature Pressure (bar) Constr. rmsd 3.20591e+02 1.02838e+01 1.93693e-04 DD step 120999 load imb.: force 36.0% Step Time Lambda 121000 2420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37350e+03 6.95017e+03 1.93978e+01 7.04388e+00 -5.76545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83207e+04 -1.22250e+04 -7.78500e+04 2.09334e+04 -5.69166e+04 Temperature Pressure (bar) Constr. rmsd 3.21237e+02 -1.24886e+02 1.98028e-04 DD step 121999 load imb.: force 36.0% Step Time Lambda 122000 2440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30630e+03 6.85236e+03 2.62056e+01 9.84048e+00 -5.82170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79393e+04 -1.18888e+04 -7.78505e+04 2.08199e+04 -5.70306e+04 Temperature Pressure (bar) Constr. rmsd 3.19495e+02 -1.27804e+01 2.01400e-04 DD step 122999 load imb.: force 35.6% Step Time Lambda 123000 2460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21367e+03 6.84929e+03 3.49957e+01 2.58204e+00 -5.80335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78678e+04 -1.18895e+04 -7.76902e+04 2.11093e+04 -5.65809e+04 Temperature Pressure (bar) Constr. rmsd 3.23937e+02 -3.65680e+01 1.92583e-04 DD step 123999 load imb.: force 35.5% Step Time Lambda 124000 2480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47253e+03 6.98253e+03 3.66788e+01 5.06533e+00 -5.78534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78737e+04 -1.21049e+04 -7.73352e+04 2.10294e+04 -5.63058e+04 Temperature Pressure (bar) Constr. rmsd 3.22711e+02 6.49957e+01 1.95856e-04 DD step 124999 load imb.: force 37.8% Step Time Lambda 125000 2500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36220e+03 6.86569e+03 3.13879e+01 3.88672e+00 -5.80630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80823e+04 -1.21037e+04 -7.79859e+04 2.11426e+04 -5.68433e+04 Temperature Pressure (bar) Constr. rmsd 3.24447e+02 7.45299e+01 1.86362e-04 DD step 125999 load imb.: force 31.7% Step Time Lambda 126000 2520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13904e+03 7.04805e+03 2.38757e+01 4.10222e+00 -5.76817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79888e+04 -1.20129e+04 -7.74683e+04 2.13487e+04 -5.61196e+04 Temperature Pressure (bar) Constr. rmsd 3.27610e+02 -3.88193e+00 1.80043e-04 DD step 126999 load imb.: force 38.4% Step Time Lambda 127000 2540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63560e+03 6.86401e+03 2.14429e+01 9.89057e+00 -5.78977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80446e+04 -1.21070e+04 -7.75184e+04 2.05846e+04 -5.69338e+04 Temperature Pressure (bar) Constr. rmsd 3.15885e+02 -2.97483e+01 1.90008e-04 DD step 127999 load imb.: force 39.9% Step Time Lambda 128000 2560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38724e+03 6.78516e+03 2.81834e+01 6.75514e+00 -5.74797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82550e+04 -1.19472e+04 -7.74746e+04 2.10855e+04 -5.63890e+04 Temperature Pressure (bar) Constr. rmsd 3.23571e+02 8.39860e+01 1.92278e-04 DD step 128999 load imb.: force 40.9% Step Time Lambda 129000 2580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36819e+03 6.73639e+03 2.85548e+01 4.31745e+00 -5.73670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78836e+04 -1.20622e+04 -7.71753e+04 2.09054e+04 -5.62699e+04 Temperature Pressure (bar) Constr. rmsd 3.20808e+02 3.45577e+01 1.96158e-04 DD step 129999 load imb.: force 39.9% Step Time Lambda 130000 2600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28316e+03 6.91908e+03 3.73198e+01 4.71696e+00 -5.78118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80518e+04 -1.20881e+04 -7.77074e+04 2.12584e+04 -5.64490e+04 Temperature Pressure (bar) Constr. rmsd 3.26225e+02 3.88029e+01 1.95689e-04 DD step 130999 load imb.: force 37.4% Step Time Lambda 131000 2620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46309e+03 7.06349e+03 2.84183e+01 3.74989e+00 -5.70875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81413e+04 -1.21222e+04 -7.67922e+04 2.10444e+04 -5.57478e+04 Temperature Pressure (bar) Constr. rmsd 3.22941e+02 -2.90278e+01 1.89230e-04 DD step 131999 load imb.: force 36.4% Step Time Lambda 132000 2640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25351e+03 6.96406e+03 2.66829e+01 8.93468e+00 -5.77409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78033e+04 -1.18679e+04 -7.71590e+04 2.11912e+04 -5.59677e+04 Temperature Pressure (bar) Constr. rmsd 3.25193e+02 5.41507e+01 2.00018e-04 DD step 132999 load imb.: force 37.9% Step Time Lambda 133000 2660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32564e+03 6.98389e+03 1.56911e+01 5.67918e+00 -5.84554e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83223e+04 -1.20612e+04 -7.85079e+04 2.09261e+04 -5.75817e+04 Temperature Pressure (bar) Constr. rmsd 3.21126e+02 1.97826e+02 2.11608e-04 DD step 133999 load imb.: force 40.0% Step Time Lambda 134000 2680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37256e+03 7.07620e+03 3.55662e+01 4.90077e+00 -5.77444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79190e+04 -1.19123e+04 -7.70865e+04 2.06331e+04 -5.64534e+04 Temperature Pressure (bar) Constr. rmsd 3.16628e+02 -6.24863e+01 1.94046e-04 DD step 134999 load imb.: force 36.4% Step Time Lambda 135000 2700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46840e+03 6.79797e+03 3.11488e+01 5.01375e+00 -5.82160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78526e+04 -1.20477e+04 -7.78138e+04 2.07067e+04 -5.71070e+04 Temperature Pressure (bar) Constr. rmsd 3.17758e+02 5.29962e+01 1.72418e-04 DD step 135999 load imb.: force 39.1% Step Time Lambda 136000 2720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39478e+03 7.05720e+03 3.95250e+01 3.94102e+00 -5.82430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86376e+04 -1.21773e+04 -7.85625e+04 2.08210e+04 -5.77415e+04 Temperature Pressure (bar) Constr. rmsd 3.19511e+02 -1.91754e+01 1.94842e-04 DD step 136999 load imb.: force 38.8% Step Time Lambda 137000 2740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42128e+03 6.95046e+03 3.67705e+01 7.86491e+00 -5.75632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81429e+04 -1.20061e+04 -7.72958e+04 2.06054e+04 -5.66904e+04 Temperature Pressure (bar) Constr. rmsd 3.16204e+02 -7.53173e+01 1.80741e-04 DD step 137999 load imb.: force 35.3% Step Time Lambda 138000 2760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44510e+03 6.94532e+03 3.54966e+01 6.94949e+00 -5.78463e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86192e+04 -1.22436e+04 -7.82763e+04 2.09827e+04 -5.72936e+04 Temperature Pressure (bar) Constr. rmsd 3.21994e+02 7.92819e+01 1.91684e-04 DD step 138999 load imb.: force 36.5% Step Time Lambda 139000 2780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29915e+03 7.00152e+03 2.84576e+01 1.06216e+01 -5.72224e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81805e+04 -1.20330e+04 -7.70962e+04 2.07998e+04 -5.62964e+04 Temperature Pressure (bar) Constr. rmsd 3.19186e+02 5.36598e-02 2.13629e-04 DD step 139999 load imb.: force 35.7% Step Time Lambda 140000 2800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46219e+03 6.89909e+03 2.35125e+01 2.68054e+00 -5.78661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84171e+04 -1.19957e+04 -7.78914e+04 2.12096e+04 -5.66819e+04 Temperature Pressure (bar) Constr. rmsd 3.25475e+02 7.65748e+01 2.00530e-04 DD step 140999 load imb.: force 41.5% Step Time Lambda 141000 2820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31139e+03 6.93988e+03 1.98423e+01 4.05274e+00 -5.79798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81798e+04 -1.20238e+04 -7.79083e+04 2.09910e+04 -5.69173e+04 Temperature Pressure (bar) Constr. rmsd 3.22121e+02 3.16537e+01 2.01308e-04 DD step 141999 load imb.: force 38.3% Step Time Lambda 142000 2840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59911e+03 6.75522e+03 3.97827e+01 9.10487e+00 -5.78768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80020e+04 -1.22527e+04 -7.77283e+04 2.09767e+04 -5.67516e+04 Temperature Pressure (bar) Constr. rmsd 3.21901e+02 -2.88426e+01 1.92393e-04 DD step 142999 load imb.: force 35.3% Step Time Lambda 143000 2860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59861e+03 6.93466e+03 2.96420e+01 7.62772e+00 -5.80806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84868e+04 -1.21712e+04 -7.81681e+04 2.07781e+04 -5.73900e+04 Temperature Pressure (bar) Constr. rmsd 3.18854e+02 3.59718e+01 2.15554e-04 DD step 143999 load imb.: force 37.9% Step Time Lambda 144000 2880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54120e+03 6.91467e+03 2.76903e+01 2.07441e+00 -5.78770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77890e+04 -1.20729e+04 -7.72533e+04 2.08443e+04 -5.64091e+04 Temperature Pressure (bar) Constr. rmsd 3.19869e+02 -1.01888e+02 1.91860e-04 DD step 144999 load imb.: force 37.5% Step Time Lambda 145000 2900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63203e+03 6.95945e+03 4.16358e+01 5.22627e+00 -5.75143e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80904e+04 -1.21463e+04 -7.71126e+04 2.08228e+04 -5.62898e+04 Temperature Pressure (bar) Constr. rmsd 3.19540e+02 8.49774e+01 1.91237e-04 DD step 145999 load imb.: force 40.6% Step Time Lambda 146000 2920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40616e+03 6.92888e+03 2.79296e+01 2.88831e+00 -5.78019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80312e+04 -1.20076e+04 -7.74748e+04 2.06982e+04 -5.67766e+04 Temperature Pressure (bar) Constr. rmsd 3.17628e+02 -5.51276e+01 2.00570e-04 DD step 146999 load imb.: force 33.6% Step Time Lambda 147000 2940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54419e+03 6.86193e+03 2.33576e+01 6.48679e+00 -5.81197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80489e+04 -1.20630e+04 -7.77957e+04 2.06630e+04 -5.71327e+04 Temperature Pressure (bar) Constr. rmsd 3.17087e+02 -2.40826e+01 1.82756e-04 DD step 147999 load imb.: force 37.7% Step Time Lambda 148000 2960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60955e+03 7.11977e+03 4.08525e+01 6.87381e+00 -5.77195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84724e+04 -1.20806e+04 -7.74955e+04 2.08522e+04 -5.66432e+04 Temperature Pressure (bar) Constr. rmsd 3.19991e+02 2.83061e+01 1.92308e-04 DD step 148999 load imb.: force 36.9% Step Time Lambda 149000 2980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30693e+03 6.89104e+03 4.36279e+01 3.47181e+00 -5.72509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84904e+04 -1.20800e+04 -7.75762e+04 2.09192e+04 -5.66570e+04 Temperature Pressure (bar) Constr. rmsd 3.21018e+02 9.94600e+01 1.80203e-04 DD step 149999 load imb.: force 30.9% Step Time Lambda 150000 3000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34450e+03 6.78283e+03 2.94801e+01 3.26960e+00 -5.79929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80522e+04 -1.19910e+04 -7.78760e+04 2.10325e+04 -5.68434e+04 Temperature Pressure (bar) Constr. rmsd 3.22758e+02 -9.48645e+01 2.04109e-04 DD step 150999 load imb.: force 33.4% Step Time Lambda 151000 3020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31590e+03 6.97642e+03 3.24540e+01 3.67115e+00 -5.81394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83613e+04 -1.21553e+04 -7.83275e+04 2.09712e+04 -5.73562e+04 Temperature Pressure (bar) Constr. rmsd 3.21818e+02 9.72727e+01 2.00637e-04 DD step 151999 load imb.: force 37.9% Step Time Lambda 152000 3040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62129e+03 7.00658e+03 3.84656e+01 8.73417e+00 -5.75673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83381e+04 -1.20891e+04 -7.73194e+04 2.07841e+04 -5.65354e+04 Temperature Pressure (bar) Constr. rmsd 3.18945e+02 -4.73425e+01 1.89050e-04 DD step 152999 load imb.: force 37.6% Step Time Lambda 153000 3060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41244e+03 6.99876e+03 5.02813e+01 4.28826e+00 -5.80379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80389e+04 -1.21361e+04 -7.77471e+04 2.07191e+04 -5.70279e+04 Temperature Pressure (bar) Constr. rmsd 3.17949e+02 -2.07119e+00 1.95582e-04 DD step 153999 load imb.: force 35.1% Step Time Lambda 154000 3080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32400e+03 7.16284e+03 4.43215e+01 6.11754e+00 -5.77056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82797e+04 -1.20677e+04 -7.75156e+04 2.09533e+04 -5.65624e+04 Temperature Pressure (bar) Constr. rmsd 3.21542e+02 -4.97945e-03 1.97193e-04 DD step 154999 load imb.: force 35.1% Step Time Lambda 155000 3100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44599e+03 6.80817e+03 3.37840e+01 7.24099e+00 -5.79523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75811e+04 -1.20061e+04 -7.72444e+04 2.11967e+04 -5.60477e+04 Temperature Pressure (bar) Constr. rmsd 3.25277e+02 -7.73399e+01 2.03890e-04 DD step 155999 load imb.: force 38.7% Step Time Lambda 156000 3120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33695e+03 7.00511e+03 3.95590e+01 9.26384e+00 -5.76505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80554e+04 -1.18824e+04 -7.71974e+04 2.06163e+04 -5.65812e+04 Temperature Pressure (bar) Constr. rmsd 3.16370e+02 3.54214e+01 1.98949e-04 DD step 156999 load imb.: force 39.8% Step Time Lambda 157000 3140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35153e+03 6.95960e+03 3.96245e+01 5.26221e+00 -5.78983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83170e+04 -1.20834e+04 -7.79427e+04 2.05392e+04 -5.74035e+04 Temperature Pressure (bar) Constr. rmsd 3.15187e+02 -1.10611e+02 1.95128e-04 DD step 157999 load imb.: force 32.7% Step Time Lambda 158000 3160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46507e+03 6.96272e+03 1.42943e+01 4.08530e+00 -5.83584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83828e+04 -1.20516e+04 -7.83466e+04 2.06929e+04 -5.76537e+04 Temperature Pressure (bar) Constr. rmsd 3.17547e+02 8.78645e+01 1.80403e-04 DD step 158999 load imb.: force 34.2% Step Time Lambda 159000 3180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50281e+03 6.96400e+03 3.66527e+01 7.40211e+00 -5.86620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82153e+04 -1.22064e+04 -7.85728e+04 2.11906e+04 -5.73822e+04 Temperature Pressure (bar) Constr. rmsd 3.25183e+02 -2.04601e+01 2.15543e-04 DD step 159999 load imb.: force 37.7% Step Time Lambda 160000 3200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60947e+03 6.85028e+03 3.70165e+01 6.03701e+00 -5.79158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79267e+04 -1.20404e+04 -7.73800e+04 2.13568e+04 -5.60231e+04 Temperature Pressure (bar) Constr. rmsd 3.27735e+02 3.03650e+01 2.03267e-04 DD step 160999 load imb.: force 36.0% Step Time Lambda 161000 3220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34756e+03 6.76862e+03 2.77275e+01 6.81238e+00 -5.81728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77996e+04 -1.19307e+04 -7.77523e+04 2.08348e+04 -5.69175e+04 Temperature Pressure (bar) Constr. rmsd 3.19724e+02 -6.77958e-01 1.90324e-04 DD step 161999 load imb.: force 36.0% Step Time Lambda 162000 3240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39164e+03 7.06544e+03 2.12930e+01 5.24208e+00 -5.81841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78831e+04 -1.20216e+04 -7.76052e+04 2.08858e+04 -5.67194e+04 Temperature Pressure (bar) Constr. rmsd 3.20507e+02 3.11844e+01 1.93602e-04 DD step 162999 load imb.: force 34.0% Step Time Lambda 163000 3260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28302e+03 6.76008e+03 2.76342e+01 1.55629e+01 -5.77112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78991e+04 -1.19640e+04 -7.74880e+04 2.07404e+04 -5.67476e+04 Temperature Pressure (bar) Constr. rmsd 3.18275e+02 -1.83474e+02 2.03572e-04 DD step 163999 load imb.: force 36.0% Step Time Lambda 164000 3280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53294e+03 6.96943e+03 6.48982e+01 1.59955e+00 -5.78360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82085e+04 -1.22271e+04 -7.77028e+04 2.08328e+04 -5.68699e+04 Temperature Pressure (bar) Constr. rmsd 3.19694e+02 9.46741e+01 1.99597e-04 DD step 164999 load imb.: force 37.0% Step Time Lambda 165000 3300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24929e+03 6.98899e+03 2.57221e+01 3.27811e+00 -5.80505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82716e+04 -1.19912e+04 -7.80460e+04 2.11335e+04 -5.69125e+04 Temperature Pressure (bar) Constr. rmsd 3.24307e+02 6.69645e+01 1.96574e-04 DD step 165999 load imb.: force 36.9% Step Time Lambda 166000 3320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37617e+03 7.11568e+03 3.34295e+01 6.05832e+00 -5.78002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83710e+04 -1.20329e+04 -7.76727e+04 2.10293e+04 -5.66434e+04 Temperature Pressure (bar) Constr. rmsd 3.22709e+02 2.44321e+01 1.82492e-04 DD step 166999 load imb.: force 37.9% Step Time Lambda 167000 3340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50026e+03 7.03140e+03 3.28472e+01 2.65175e+00 -5.79900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85781e+04 -1.21652e+04 -7.81661e+04 2.08787e+04 -5.72874e+04 Temperature Pressure (bar) Constr. rmsd 3.20398e+02 9.92913e+01 1.82041e-04 DD step 167999 load imb.: force 37.8% Step Time Lambda 168000 3360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38301e+03 6.91256e+03 2.84039e+01 7.02252e+00 -5.76370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81489e+04 -1.20617e+04 -7.75167e+04 2.06990e+04 -5.68177e+04 Temperature Pressure (bar) Constr. rmsd 3.17639e+02 7.15712e+01 2.05870e-04 DD step 168999 load imb.: force 36.3% Step Time Lambda 169000 3380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36972e+03 7.08899e+03 2.04344e+01 2.51350e+00 -5.82105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84350e+04 -1.21165e+04 -7.82804e+04 2.07489e+04 -5.75314e+04 Temperature Pressure (bar) Constr. rmsd 3.18406e+02 -2.96052e+01 1.95272e-04 DD step 169999 load imb.: force 36.2% Step Time Lambda 170000 3400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37777e+03 7.00399e+03 4.03250e+01 9.50822e+00 -5.79840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81362e+04 -1.20489e+04 -7.77375e+04 2.08243e+04 -5.69132e+04 Temperature Pressure (bar) Constr. rmsd 3.19563e+02 -2.38264e+01 1.79406e-04 DD step 170999 load imb.: force 37.1% Step Time Lambda 171000 3420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31129e+03 7.04421e+03 2.05261e+01 1.03998e+01 -5.81910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84143e+04 -1.22071e+04 -7.84260e+04 2.08017e+04 -5.76242e+04 Temperature Pressure (bar) Constr. rmsd 3.19216e+02 4.10864e+01 1.95772e-04 DD step 171999 load imb.: force 32.5% Step Time Lambda 172000 3440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42490e+03 7.05605e+03 3.37932e+01 1.43646e+01 -5.84792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74984e+04 -1.19404e+04 -7.73889e+04 2.05627e+04 -5.68262e+04 Temperature Pressure (bar) Constr. rmsd 3.15548e+02 6.59069e+01 1.82497e-04 Writing checkpoint, step 172260 at Wed Nov 26 11:30:34 2014 DD step 172999 load imb.: force 33.8% Step Time Lambda 173000 3460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53607e+03 6.91886e+03 5.43770e+01 8.32346e+00 -5.79161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83539e+04 -1.21400e+04 -7.78923e+04 2.10110e+04 -5.68814e+04 Temperature Pressure (bar) Constr. rmsd 3.22428e+02 2.95313e+01 1.87530e-04 DD step 173999 load imb.: force 36.1% Step Time Lambda 174000 3480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53426e+03 6.94900e+03 4.29864e+01 5.35521e+00 -5.80076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84304e+04 -1.21711e+04 -7.80775e+04 2.11120e+04 -5.69654e+04 Temperature Pressure (bar) Constr. rmsd 3.23978e+02 -2.33235e+01 1.97191e-04 DD step 174999 load imb.: force 32.6% Step Time Lambda 175000 3500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49653e+03 7.11259e+03 4.99735e+01 7.05459e+00 -5.82401e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84370e+04 -1.22047e+04 -7.82157e+04 2.11996e+04 -5.70160e+04 Temperature Pressure (bar) Constr. rmsd 3.25323e+02 -1.78628e+01 2.01960e-04 DD step 175999 load imb.: force 34.5% Step Time Lambda 176000 3520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26887e+03 6.82734e+03 3.96543e+01 4.85411e+00 -5.78293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77983e+04 -1.18046e+04 -7.72916e+04 2.08124e+04 -5.64792e+04 Temperature Pressure (bar) Constr. rmsd 3.19380e+02 4.22117e+01 1.99384e-04 DD step 176999 load imb.: force 33.2% Step Time Lambda 177000 3540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39248e+03 7.09185e+03 5.83768e+01 3.20159e+00 -5.80785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82201e+04 -1.21366e+04 -7.78893e+04 2.08690e+04 -5.70203e+04 Temperature Pressure (bar) Constr. rmsd 3.20249e+02 -5.78870e+00 1.87441e-04 DD step 177999 load imb.: force 35.0% Step Time Lambda 178000 3560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52603e+03 6.88727e+03 4.18774e+01 6.82622e+00 -5.77591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80849e+04 -1.20625e+04 -7.74445e+04 2.10472e+04 -5.63974e+04 Temperature Pressure (bar) Constr. rmsd 3.22983e+02 -9.57598e+01 1.90624e-04 DD step 178999 load imb.: force 34.4% Step Time Lambda 179000 3580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33589e+03 7.03284e+03 3.99784e+01 6.31399e+00 -5.76020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85134e+04 -1.20685e+04 -7.77688e+04 2.06192e+04 -5.71497e+04 Temperature Pressure (bar) Constr. rmsd 3.16415e+02 -7.20820e+01 1.89270e-04 DD step 179999 load imb.: force 35.9% Step Time Lambda 180000 3600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30541e+03 6.96839e+03 4.91469e+01 2.09586e+00 -5.80712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82376e+04 -1.20756e+04 -7.80593e+04 2.08899e+04 -5.71694e+04 Temperature Pressure (bar) Constr. rmsd 3.20569e+02 6.84677e+01 2.07806e-04 DD step 180999 load imb.: force 31.6% Step Time Lambda 181000 3620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29990e+03 6.91885e+03 4.03983e+01 2.22107e+00 -5.80450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81744e+04 -1.19619e+04 -7.79200e+04 2.09740e+04 -5.69460e+04 Temperature Pressure (bar) Constr. rmsd 3.21861e+02 7.78815e+01 1.98658e-04 DD step 181999 load imb.: force 32.1% Step Time Lambda 182000 3640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55289e+03 6.87102e+03 5.05782e+01 5.52144e+00 -5.78766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79092e+04 -1.20362e+04 -7.73420e+04 2.08228e+04 -5.65192e+04 Temperature Pressure (bar) Constr. rmsd 3.19540e+02 -1.46316e+02 1.92524e-04 DD step 182999 load imb.: force 33.1% Step Time Lambda 183000 3660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36042e+03 7.04938e+03 4.44624e+01 4.09145e+00 -5.80382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80405e+04 -1.20120e+04 -7.76324e+04 2.09246e+04 -5.67078e+04 Temperature Pressure (bar) Constr. rmsd 3.21102e+02 -1.44316e+02 1.89222e-04 DD step 183999 load imb.: force 35.5% Step Time Lambda 184000 3680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24637e+03 6.89673e+03 2.41022e+01 5.21757e+00 -5.76682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79319e+04 -1.19504e+04 -7.73781e+04 2.07919e+04 -5.65862e+04 Temperature Pressure (bar) Constr. rmsd 3.19066e+02 8.17484e+01 1.89371e-04 DD step 184999 load imb.: force 36.6% Step Time Lambda 185000 3700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32027e+03 7.03891e+03 2.80424e+01 1.75445e+01 -5.78294e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82105e+04 -1.20789e+04 -7.77141e+04 2.10627e+04 -5.66514e+04 Temperature Pressure (bar) Constr. rmsd 3.23221e+02 -8.19185e+01 2.07801e-04 DD step 185999 load imb.: force 35.1% Step Time Lambda 186000 3720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36503e+03 7.15536e+03 2.73769e+01 1.22934e+00 -5.81970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82646e+04 -1.21979e+04 -7.81105e+04 2.10860e+04 -5.70245e+04 Temperature Pressure (bar) Constr. rmsd 3.23578e+02 3.08449e+01 1.98927e-04 DD step 186999 load imb.: force 36.5% Step Time Lambda 187000 3740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46469e+03 6.77968e+03 2.38425e+01 3.83182e+00 -5.77958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78405e+04 -1.19581e+04 -7.73224e+04 2.09463e+04 -5.63761e+04 Temperature Pressure (bar) Constr. rmsd 3.21435e+02 -8.39305e+01 1.84198e-04 DD step 187999 load imb.: force 33.8% Step Time Lambda 188000 3760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41063e+03 7.05758e+03 2.46896e+01 4.27822e+00 -5.80139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83493e+04 -1.20262e+04 -7.78922e+04 2.07556e+04 -5.71366e+04 Temperature Pressure (bar) Constr. rmsd 3.18508e+02 1.23413e+01 2.09980e-04 DD step 188999 load imb.: force 33.4% Step Time Lambda 189000 3780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53437e+03 6.99459e+03 4.19623e+01 1.83231e+00 -5.75573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82745e+04 -1.21813e+04 -7.74404e+04 2.08583e+04 -5.65821e+04 Temperature Pressure (bar) Constr. rmsd 3.20084e+02 1.10150e+01 1.90384e-04 DD step 189999 load imb.: force 38.0% Step Time Lambda 190000 3800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40253e+03 7.16894e+03 2.54021e+01 3.62437e+00 -5.79816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87782e+04 -1.20967e+04 -7.82560e+04 2.12533e+04 -5.70027e+04 Temperature Pressure (bar) Constr. rmsd 3.26145e+02 7.52030e+01 1.91647e-04 DD step 190999 load imb.: force 35.1% Step Time Lambda 191000 3820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26337e+03 6.88054e+03 3.60770e+01 8.08762e+00 -5.83926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76637e+04 -1.19718e+04 -7.78400e+04 2.07883e+04 -5.70518e+04 Temperature Pressure (bar) Constr. rmsd 3.19010e+02 -1.55551e+02 1.93201e-04 DD step 191999 load imb.: force 36.9% Step Time Lambda 192000 3840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55395e+03 6.97483e+03 4.25220e+01 3.30352e+00 -5.80056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83102e+04 -1.21151e+04 -7.78563e+04 2.09620e+04 -5.68943e+04 Temperature Pressure (bar) Constr. rmsd 3.21676e+02 -3.78605e+01 1.98922e-04 DD step 192999 load imb.: force 34.8% Step Time Lambda 193000 3860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31260e+03 6.91082e+03 5.43054e+01 8.72524e-01 -5.78909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83062e+04 -1.20574e+04 -7.79760e+04 2.07287e+04 -5.72472e+04 Temperature Pressure (bar) Constr. rmsd 3.18096e+02 -3.24076e+01 1.86206e-04 DD step 193999 load imb.: force 40.8% Step Time Lambda 194000 3880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35617e+03 6.84270e+03 6.58851e+01 7.81538e+00 -5.77257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77277e+04 -1.20080e+04 -7.71888e+04 2.08367e+04 -5.63522e+04 Temperature Pressure (bar) Constr. rmsd 3.19753e+02 5.05347e+00 1.98402e-04 DD step 194999 load imb.: force 31.8% Step Time Lambda 195000 3900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62383e+03 7.10232e+03 3.28082e+01 1.18966e+00 -5.78576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85193e+04 -1.22881e+04 -7.79049e+04 2.10716e+04 -5.68333e+04 Temperature Pressure (bar) Constr. rmsd 3.23357e+02 2.75340e+01 2.05310e-04 DD step 195999 load imb.: force 33.4% Step Time Lambda 196000 3920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39595e+03 7.00727e+03 3.41321e+01 4.91942e+00 -5.79546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82931e+04 -1.20726e+04 -7.78780e+04 2.08489e+04 -5.70290e+04 Temperature Pressure (bar) Constr. rmsd 3.19941e+02 9.90807e+01 1.98252e-04 DD step 196999 load imb.: force 34.4% Step Time Lambda 197000 3940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50124e+03 6.92392e+03 5.32522e+01 1.66058e+00 -5.80919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77702e+04 -1.20798e+04 -7.74618e+04 2.11970e+04 -5.62648e+04 Temperature Pressure (bar) Constr. rmsd 3.25281e+02 7.05668e+01 2.01544e-04 DD step 197999 load imb.: force 35.4% Step Time Lambda 198000 3960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36131e+03 6.79259e+03 3.26290e+01 1.95910e+00 -5.80951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81222e+04 -1.20533e+04 -7.80821e+04 2.09449e+04 -5.71372e+04 Temperature Pressure (bar) Constr. rmsd 3.21413e+02 2.93422e+00 1.83464e-04 DD step 198999 load imb.: force 34.2% Step Time Lambda 199000 3980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46618e+03 7.00799e+03 5.48689e+01 5.26609e+00 -5.84424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77171e+04 -1.19949e+04 -7.76201e+04 2.06508e+04 -5.69693e+04 Temperature Pressure (bar) Constr. rmsd 3.16900e+02 3.33045e+01 1.83400e-04 DD step 199999 load imb.: force 36.6% Step Time Lambda 200000 4000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47790e+03 7.01848e+03 3.91787e+01 4.48936e+00 -5.77792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79495e+04 -1.21600e+04 -7.73487e+04 2.09329e+04 -5.64158e+04 Temperature Pressure (bar) Constr. rmsd 3.21229e+02 2.70486e+01 1.99549e-04 DD step 200999 load imb.: force 36.7% Step Time Lambda 201000 4020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16688e+03 6.95572e+03 5.68076e+01 7.62267e+00 -5.79142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78648e+04 -1.19974e+04 -7.75893e+04 2.08774e+04 -5.67120e+04 Temperature Pressure (bar) Constr. rmsd 3.20377e+02 -4.08485e+01 1.92808e-04 DD step 201999 load imb.: force 38.0% Step Time Lambda 202000 4040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36935e+03 6.95544e+03 3.85230e+01 8.03007e+00 -5.81262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80206e+04 -1.20981e+04 -7.78736e+04 2.08004e+04 -5.70732e+04 Temperature Pressure (bar) Constr. rmsd 3.19196e+02 -5.85632e-02 1.83725e-04 DD step 202999 load imb.: force 36.7% Step Time Lambda 203000 4060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32634e+03 6.99158e+03 5.45406e+01 1.36125e+01 -5.79902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80040e+04 -1.19536e+04 -7.75618e+04 2.03566e+04 -5.72052e+04 Temperature Pressure (bar) Constr. rmsd 3.12386e+02 -1.89570e-01 1.81785e-04 DD step 203999 load imb.: force 36.2% Step Time Lambda 204000 4080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51542e+03 6.98880e+03 4.33161e+01 1.12016e+01 -5.84536e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84536e+04 -1.21461e+04 -7.84947e+04 2.08156e+04 -5.76791e+04 Temperature Pressure (bar) Constr. rmsd 3.19429e+02 3.18223e+01 1.92026e-04 DD step 204999 load imb.: force 34.9% Step Time Lambda 205000 4100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38609e+03 6.92795e+03 4.17482e+01 5.04038e+00 -5.78660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81851e+04 -1.21496e+04 -7.78398e+04 2.09101e+04 -5.69297e+04 Temperature Pressure (bar) Constr. rmsd 3.20880e+02 1.86650e+00 1.85389e-04 DD step 205999 load imb.: force 33.7% Step Time Lambda 206000 4120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46693e+03 6.90517e+03 2.75442e+01 3.40628e+00 -5.80985e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81305e+04 -1.20661e+04 -7.78921e+04 2.11941e+04 -5.66979e+04 Temperature Pressure (bar) Constr. rmsd 3.25238e+02 -6.07052e+01 1.90806e-04 DD step 206999 load imb.: force 32.6% Step Time Lambda 207000 4140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13649e+03 6.84533e+03 3.00268e+01 5.83741e+00 -5.74582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84301e+04 -1.20488e+04 -7.79194e+04 2.09420e+04 -5.69774e+04 Temperature Pressure (bar) Constr. rmsd 3.21369e+02 7.31882e+01 2.18268e-04 DD step 207999 load imb.: force 33.9% Step Time Lambda 208000 4160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45401e+03 6.92232e+03 3.33677e+01 2.85173e+00 -5.79705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78554e+04 -1.20997e+04 -7.75131e+04 2.08461e+04 -5.66670e+04 Temperature Pressure (bar) Constr. rmsd 3.19897e+02 -7.24972e+01 1.89565e-04 DD step 208999 load imb.: force 34.1% Step Time Lambda 209000 4180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29852e+03 6.96310e+03 3.09427e+01 7.13694e+00 -5.83429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77893e+04 -1.20605e+04 -7.78929e+04 2.11143e+04 -5.67786e+04 Temperature Pressure (bar) Constr. rmsd 3.24013e+02 5.44774e+01 2.21346e-04 DD step 209999 load imb.: force 30.8% Step Time Lambda 210000 4200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60526e+03 6.99114e+03 2.90669e+01 7.84849e+00 -5.81931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81314e+04 -1.20679e+04 -7.77591e+04 2.07623e+04 -5.69968e+04 Temperature Pressure (bar) Constr. rmsd 3.18611e+02 -6.39124e+01 2.10494e-04 DD step 210999 load imb.: force 30.1% Step Time Lambda 211000 4220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59322e+03 7.00505e+03 4.31111e+01 4.48628e+00 -5.81009e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86361e+04 -1.21405e+04 -7.82315e+04 2.06910e+04 -5.75405e+04 Temperature Pressure (bar) Constr. rmsd 3.17518e+02 3.49068e+01 1.91168e-04 DD step 211999 load imb.: force 34.1% Step Time Lambda 212000 4240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56730e+03 6.98121e+03 3.32918e+01 1.76578e+01 -5.84227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84399e+04 -1.21523e+04 -7.84154e+04 2.03967e+04 -5.80186e+04 Temperature Pressure (bar) Constr. rmsd 3.13002e+02 2.97902e+01 1.76299e-04 DD step 212999 load imb.: force 34.9% Step Time Lambda 213000 4260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51666e+03 6.87085e+03 4.27259e+01 9.24202e+00 -5.79924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78725e+04 -1.20404e+04 -7.74659e+04 2.09587e+04 -5.65071e+04 Temperature Pressure (bar) Constr. rmsd 3.21626e+02 -1.14981e+01 1.99876e-04 DD step 213999 load imb.: force 34.4% Step Time Lambda 214000 4280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54939e+03 6.74515e+03 2.84516e+01 9.02410e+00 -5.83820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77885e+04 -1.19714e+04 -7.78099e+04 2.13789e+04 -5.64310e+04 Temperature Pressure (bar) Constr. rmsd 3.28073e+02 -8.24061e+01 1.99934e-04 DD step 214999 load imb.: force 34.3% Step Time Lambda 215000 4300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23595e+03 6.86519e+03 5.20199e+01 1.32130e+00 -5.77289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83301e+04 -1.20881e+04 -7.79926e+04 2.07065e+04 -5.72861e+04 Temperature Pressure (bar) Constr. rmsd 3.17755e+02 -5.21446e+01 1.99832e-04 DD step 215999 load imb.: force 31.9% Step Time Lambda 216000 4320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32534e+03 6.95719e+03 3.42095e+01 1.36976e+01 -5.79884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83384e+04 -1.20258e+04 -7.80221e+04 2.07722e+04 -5.72499e+04 Temperature Pressure (bar) Constr. rmsd 3.18763e+02 4.27310e+00 1.97444e-04 DD step 216999 load imb.: force 37.4% Step Time Lambda 217000 4340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33150e+03 6.89377e+03 4.45341e+01 5.65789e+00 -5.79760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85887e+04 -1.21419e+04 -7.84311e+04 2.09152e+04 -5.75160e+04 Temperature Pressure (bar) Constr. rmsd 3.20957e+02 3.15329e+01 1.99097e-04 DD step 217999 load imb.: force 33.9% Step Time Lambda 218000 4360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35853e+03 6.69322e+03 4.04302e+01 8.07011e+00 -5.79569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74588e+04 -1.19733e+04 -7.72888e+04 2.12060e+04 -5.60828e+04 Temperature Pressure (bar) Constr. rmsd 3.25420e+02 -1.06780e+02 1.91139e-04 DD step 218999 load imb.: force 32.6% Step Time Lambda 219000 4380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41264e+03 7.05249e+03 5.58497e+01 5.07182e+00 -5.83234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79874e+04 -1.20529e+04 -7.78376e+04 2.04805e+04 -5.73571e+04 Temperature Pressure (bar) Constr. rmsd 3.14286e+02 2.12422e+01 1.85766e-04 DD step 219999 load imb.: force 32.6% Step Time Lambda 220000 4400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30077e+03 6.84610e+03 3.05483e+01 3.06972e+00 -5.80333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81245e+04 -1.18942e+04 -7.78715e+04 2.09279e+04 -5.69437e+04 Temperature Pressure (bar) Constr. rmsd 3.21152e+02 3.67524e+00 1.91650e-04 DD step 220999 load imb.: force 31.9% Step Time Lambda 221000 4420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39973e+03 6.82522e+03 5.53110e+01 2.14657e+00 -5.81426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82241e+04 -1.21519e+04 -7.82362e+04 2.08047e+04 -5.74315e+04 Temperature Pressure (bar) Constr. rmsd 3.19262e+02 3.82650e+01 1.86194e-04 DD step 221999 load imb.: force 30.3% Step Time Lambda 222000 4440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36595e+03 6.79577e+03 4.95236e+01 7.17892e+00 -5.77395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81056e+04 -1.20498e+04 -7.76764e+04 2.08826e+04 -5.67938e+04 Temperature Pressure (bar) Constr. rmsd 3.20458e+02 -1.34930e+01 1.96361e-04 DD step 222999 load imb.: force 31.1% Step Time Lambda 223000 4460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41416e+03 6.82299e+03 3.31877e+01 4.19151e+00 -5.80650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79213e+04 -1.19639e+04 -7.76757e+04 2.08025e+04 -5.68732e+04 Temperature Pressure (bar) Constr. rmsd 3.19228e+02 -8.52479e-01 2.02186e-04 DD step 223999 load imb.: force 32.7% Step Time Lambda 224000 4480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50648e+03 6.83956e+03 4.23819e+01 4.94653e+00 -5.83955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78424e+04 -1.20653e+04 -7.79099e+04 2.07031e+04 -5.72068e+04 Temperature Pressure (bar) Constr. rmsd 3.17702e+02 -1.11264e+02 2.02250e-04 DD step 224999 load imb.: force 30.2% Step Time Lambda 225000 4500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49797e+03 7.10974e+03 2.81162e+01 7.06173e+00 -5.77235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82300e+04 -1.22851e+04 -7.75956e+04 2.08810e+04 -5.67147e+04 Temperature Pressure (bar) Constr. rmsd 3.20432e+02 -7.79589e+01 1.84433e-04 DD step 225999 load imb.: force 32.9% Step Time Lambda 226000 4520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51075e+03 6.83494e+03 2.75272e+01 2.97829e+00 -5.82031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83168e+04 -1.20258e+04 -7.81695e+04 2.07086e+04 -5.74608e+04 Temperature Pressure (bar) Constr. rmsd 3.17788e+02 2.71702e+01 2.05551e-04 DD step 226999 load imb.: force 33.0% Step Time Lambda 227000 4540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47093e+03 7.09628e+03 4.41161e+01 2.30577e+00 -5.80476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81875e+04 -1.21508e+04 -7.77723e+04 2.04846e+04 -5.72877e+04 Temperature Pressure (bar) Constr. rmsd 3.14350e+02 -6.14532e+00 1.92341e-04 DD step 227999 load imb.: force 36.4% Step Time Lambda 228000 4560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59011e+03 7.04874e+03 3.82989e+01 9.16487e+00 -5.81242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82583e+04 -1.22096e+04 -7.79058e+04 2.07132e+04 -5.71925e+04 Temperature Pressure (bar) Constr. rmsd 3.17859e+02 2.17511e+01 1.86528e-04 DD step 228999 load imb.: force 32.7% Step Time Lambda 229000 4580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37029e+03 6.91451e+03 4.35242e+01 7.41362e+00 -5.79199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86198e+04 -1.20795e+04 -7.82835e+04 2.11218e+04 -5.71617e+04 Temperature Pressure (bar) Constr. rmsd 3.24128e+02 7.19120e+00 1.89191e-04 DD step 229999 load imb.: force 35.5% Step Time Lambda 230000 4600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42015e+03 6.88938e+03 4.09475e+01 5.13181e+00 -5.80571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82082e+04 -1.21773e+04 -7.80870e+04 2.03760e+04 -5.77110e+04 Temperature Pressure (bar) Constr. rmsd 3.12684e+02 -7.63269e+00 1.86457e-04 DD step 230999 load imb.: force 30.5% Step Time Lambda 231000 4620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25494e+03 7.14346e+03 6.70946e+01 5.25761e+00 -5.77731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82873e+04 -1.20143e+04 -7.76041e+04 2.12022e+04 -5.64019e+04 Temperature Pressure (bar) Constr. rmsd 3.25362e+02 3.42906e+01 2.12200e-04 DD step 231999 load imb.: force 30.4% Step Time Lambda 232000 4640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64776e+03 6.87901e+03 5.98027e+01 1.53967e+01 -5.79646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81934e+04 -1.20184e+04 -7.75745e+04 2.05603e+04 -5.70141e+04 Temperature Pressure (bar) Constr. rmsd 3.15512e+02 3.03423e+01 1.90714e-04 DD step 232999 load imb.: force 33.8% Step Time Lambda 233000 4660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28644e+03 7.15246e+03 5.55901e+01 5.89178e+00 -5.77541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85379e+04 -1.21183e+04 -7.79100e+04 2.09867e+04 -5.69233e+04 Temperature Pressure (bar) Constr. rmsd 3.22054e+02 7.61141e+01 1.97751e-04 DD step 233999 load imb.: force 33.0% Step Time Lambda 234000 4680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58571e+03 6.88092e+03 5.87423e+01 2.15155e+00 -5.77471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80888e+04 -1.21898e+04 -7.74982e+04 2.06260e+04 -5.68722e+04 Temperature Pressure (bar) Constr. rmsd 3.16520e+02 -5.68669e+01 1.91801e-04 DD step 234999 load imb.: force 33.0% Step Time Lambda 235000 4700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50161e+03 6.82051e+03 4.38734e+01 4.85264e+00 -5.78593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79319e+04 -1.19527e+04 -7.73730e+04 2.09989e+04 -5.63741e+04 Temperature Pressure (bar) Constr. rmsd 3.22243e+02 -3.47237e+01 2.01718e-04 DD step 235999 load imb.: force 34.2% Step Time Lambda 236000 4720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60860e+03 6.89908e+03 4.47170e+01 8.27572e+00 -5.83269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84935e+04 -1.21153e+04 -7.83751e+04 2.09171e+04 -5.74580e+04 Temperature Pressure (bar) Constr. rmsd 3.20987e+02 2.15008e+01 2.00132e-04 DD step 236999 load imb.: force 32.4% Step Time Lambda 237000 4740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22913e+03 6.99094e+03 2.66264e+01 7.92648e+00 -5.78733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83937e+04 -1.19837e+04 -7.79960e+04 2.09004e+04 -5.70956e+04 Temperature Pressure (bar) Constr. rmsd 3.20731e+02 2.80873e+01 1.95077e-04 DD step 237999 load imb.: force 32.9% Step Time Lambda 238000 4760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45117e+03 6.99473e+03 3.34842e+01 4.39630e+00 -5.77835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86701e+04 -1.21249e+04 -7.80947e+04 2.07987e+04 -5.72961e+04 Temperature Pressure (bar) Constr. rmsd 3.19169e+02 8.54808e+01 2.06940e-04 DD step 238999 load imb.: force 34.9% Step Time Lambda 239000 4780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37523e+03 7.08292e+03 2.83911e+01 2.42577e+00 -5.79896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86626e+04 -1.22844e+04 -7.84475e+04 2.09410e+04 -5.75066e+04 Temperature Pressure (bar) Constr. rmsd 3.21353e+02 9.23693e+01 1.91897e-04 DD step 239999 load imb.: force 37.2% Step Time Lambda 240000 4800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57154e+03 6.79000e+03 3.37466e+01 5.99850e+00 -5.81551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78215e+04 -1.20917e+04 -7.76670e+04 2.09231e+04 -5.67439e+04 Temperature Pressure (bar) Constr. rmsd 3.21079e+02 4.59632e+01 2.05710e-04 DD step 240999 load imb.: force 34.7% Step Time Lambda 241000 4820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49337e+03 7.16121e+03 4.24880e+01 3.07409e+00 -5.78798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82329e+04 -1.22220e+04 -7.76346e+04 2.10177e+04 -5.66169e+04 Temperature Pressure (bar) Constr. rmsd 3.22531e+02 -1.18889e+02 2.07845e-04 DD step 241999 load imb.: force 37.6% Step Time Lambda 242000 4840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30762e+03 6.93211e+03 2.06279e+01 5.34477e+00 -5.80689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79707e+04 -1.19712e+04 -7.77452e+04 2.09964e+04 -5.67488e+04 Temperature Pressure (bar) Constr. rmsd 3.22203e+02 8.03966e+01 1.93664e-04 DD step 242999 load imb.: force 38.1% Step Time Lambda 243000 4860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33164e+03 6.91804e+03 3.40983e+01 3.50128e+00 -5.78315e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80940e+04 -1.19828e+04 -7.76210e+04 2.07085e+04 -5.69125e+04 Temperature Pressure (bar) Constr. rmsd 3.17785e+02 -2.79807e+01 1.90818e-04 DD step 243999 load imb.: force 36.2% Step Time Lambda 244000 4880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57876e+03 6.94906e+03 4.45041e+01 1.47315e+01 -5.85124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80845e+04 -1.22374e+04 -7.82472e+04 2.09256e+04 -5.73217e+04 Temperature Pressure (bar) Constr. rmsd 3.21117e+02 -5.26390e+01 2.01270e-04 DD step 244999 load imb.: force 38.0% Step Time Lambda 245000 4900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40120e+03 6.98854e+03 2.69550e+01 3.40868e+00 -5.84023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78300e+04 -1.19966e+04 -7.78089e+04 2.09446e+04 -5.68644e+04 Temperature Pressure (bar) Constr. rmsd 3.21408e+02 2.50901e+01 2.25106e-04 DD step 245999 load imb.: force 37.6% Step Time Lambda 246000 4920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53020e+03 6.80285e+03 3.62715e+01 1.00314e+01 -5.86431e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79348e+04 -1.20551e+04 -7.82537e+04 2.05829e+04 -5.76708e+04 Temperature Pressure (bar) Constr. rmsd 3.15859e+02 -4.76957e+01 1.95739e-04 DD step 246999 load imb.: force 37.0% Step Time Lambda 247000 4940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55593e+03 7.01942e+03 4.45796e+01 7.14295e+00 -5.80611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82618e+04 -1.22916e+04 -7.79875e+04 2.08882e+04 -5.70992e+04 Temperature Pressure (bar) Constr. rmsd 3.20544e+02 8.20040e+01 1.91772e-04 DD step 247999 load imb.: force 36.4% Step Time Lambda 248000 4960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47376e+03 6.90098e+03 3.24735e+01 2.08659e+00 -5.79177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82171e+04 -1.20503e+04 -7.77758e+04 2.06868e+04 -5.70890e+04 Temperature Pressure (bar) Constr. rmsd 3.17452e+02 3.73190e+01 2.21519e-04 DD step 248999 load imb.: force 35.9% Step Time Lambda 249000 4980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44523e+03 7.12820e+03 2.92604e+01 4.84823e+00 -5.78895e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80685e+04 -1.20289e+04 -7.73794e+04 2.06549e+04 -5.67245e+04 Temperature Pressure (bar) Constr. rmsd 3.16964e+02 7.15077e+00 1.94149e-04 DD step 249999 load imb.: force 33.7% Step Time Lambda 250000 5000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33094e+03 6.87969e+03 5.39288e+01 7.53187e+00 -5.79368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82981e+04 -1.21261e+04 -7.80889e+04 2.13144e+04 -5.67746e+04 Temperature Pressure (bar) Constr. rmsd 3.27083e+02 5.87087e+01 2.01340e-04 DD step 250999 load imb.: force 37.3% Step Time Lambda 251000 5020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31776e+03 6.95389e+03 3.69922e+01 9.68029e+00 -5.79057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75424e+04 -1.18831e+04 -7.70129e+04 2.09617e+04 -5.60512e+04 Temperature Pressure (bar) Constr. rmsd 3.21671e+02 -1.05759e+02 2.07010e-04 DD step 251999 load imb.: force 35.2% Step Time Lambda 252000 5040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41004e+03 6.96575e+03 2.46747e+01 3.10731e+00 -5.78596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79818e+04 -1.20242e+04 -7.74621e+04 2.06529e+04 -5.68092e+04 Temperature Pressure (bar) Constr. rmsd 3.16932e+02 -1.86039e+01 1.88143e-04 DD step 252999 load imb.: force 38.1% Step Time Lambda 253000 5060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37643e+03 6.99187e+03 5.97822e+01 6.86228e-01 -5.80170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81175e+04 -1.20290e+04 -7.77347e+04 2.07855e+04 -5.69492e+04 Temperature Pressure (bar) Constr. rmsd 3.18968e+02 -3.92768e+00 1.93670e-04 DD step 253999 load imb.: force 36.2% Step Time Lambda 254000 5080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23421e+03 7.00984e+03 3.87081e+01 7.57276e-01 -5.86338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79348e+04 -1.19623e+04 -7.82473e+04 2.07673e+04 -5.74800e+04 Temperature Pressure (bar) Constr. rmsd 3.18688e+02 7.05728e+00 2.05003e-04 DD step 254999 load imb.: force 34.1% Step Time Lambda 255000 5100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54115e+03 6.93318e+03 4.25223e+01 5.15500e+00 -5.80804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79907e+04 -1.21382e+04 -7.76873e+04 2.08699e+04 -5.68174e+04 Temperature Pressure (bar) Constr. rmsd 3.20263e+02 -1.83376e+01 1.97734e-04 DD step 255999 load imb.: force 34.2% Step Time Lambda 256000 5120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39609e+03 6.94789e+03 4.24875e+01 6.37153e+00 -5.78813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80953e+04 -1.22562e+04 -7.78400e+04 2.09623e+04 -5.68777e+04 Temperature Pressure (bar) Constr. rmsd 3.21681e+02 -6.77466e+01 1.88591e-04 DD step 256999 load imb.: force 34.2% Step Time Lambda 257000 5140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41468e+03 6.96234e+03 3.58527e+01 2.78581e+00 -5.80359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79292e+04 -1.21000e+04 -7.76495e+04 2.07696e+04 -5.68799e+04 Temperature Pressure (bar) Constr. rmsd 3.18723e+02 4.19675e+01 1.92624e-04 DD step 257999 load imb.: force 33.8% Step Time Lambda 258000 5160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46120e+03 6.97154e+03 2.94440e+01 2.76231e+00 -5.83836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84625e+04 -1.20243e+04 -7.84054e+04 2.10093e+04 -5.73962e+04 Temperature Pressure (bar) Constr. rmsd 3.22401e+02 4.90354e+01 2.07597e-04 DD step 258999 load imb.: force 34.8% Step Time Lambda 259000 5180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39913e+03 6.75919e+03 2.77238e+01 2.52623e+00 -5.78524e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82403e+04 -1.20565e+04 -7.79607e+04 2.09843e+04 -5.69764e+04 Temperature Pressure (bar) Constr. rmsd 3.22019e+02 1.05909e+02 1.87025e-04 DD step 259999 load imb.: force 35.8% Step Time Lambda 260000 5200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53560e+03 7.00120e+03 4.73982e+01 4.09962e+00 -5.84534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83319e+04 -1.22709e+04 -7.84679e+04 2.10795e+04 -5.73885e+04 Temperature Pressure (bar) Constr. rmsd 3.23479e+02 2.21665e+02 1.77156e-04 DD step 260999 load imb.: force 32.2% Step Time Lambda 261000 5220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38146e+03 6.94918e+03 4.26987e+01 7.60136e+00 -5.80565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79077e+04 -1.19405e+04 -7.75238e+04 2.10473e+04 -5.64765e+04 Temperature Pressure (bar) Constr. rmsd 3.22985e+02 -3.70009e+01 1.97119e-04 DD step 261999 load imb.: force 34.5% Step Time Lambda 262000 5240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32512e+03 7.18343e+03 5.03185e+01 5.53629e+00 -5.83171e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86287e+04 -1.21374e+04 -7.85188e+04 2.10354e+04 -5.74834e+04 Temperature Pressure (bar) Constr. rmsd 3.22802e+02 -5.71943e+01 1.97017e-04 DD step 262999 load imb.: force 43.1% Step Time Lambda 263000 5260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39254e+03 6.89498e+03 3.27603e+01 6.76682e+00 -5.81724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76206e+04 -1.19642e+04 -7.74302e+04 2.05628e+04 -5.68674e+04 Temperature Pressure (bar) Constr. rmsd 3.15550e+02 4.25414e+01 1.75290e-04 DD step 263999 load imb.: force 33.5% Step Time Lambda 264000 5280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48645e+03 6.91731e+03 3.42003e+01 9.31892e+00 -5.77812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79903e+04 -1.21715e+04 -7.74957e+04 2.09214e+04 -5.65743e+04 Temperature Pressure (bar) Constr. rmsd 3.21053e+02 -3.56179e+01 1.92267e-04 DD step 264999 load imb.: force 34.5% Step Time Lambda 265000 5300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58341e+03 6.84119e+03 4.08815e+01 8.89400e+00 -5.74137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81478e+04 -1.20094e+04 -7.70965e+04 2.07340e+04 -5.63625e+04 Temperature Pressure (bar) Constr. rmsd 3.18177e+02 4.46340e+01 2.10059e-04 DD step 265999 load imb.: force 33.0% Step Time Lambda 266000 5320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44136e+03 6.78484e+03 2.21230e+01 8.85561e+00 -5.84937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79219e+04 -1.19084e+04 -7.80669e+04 2.07593e+04 -5.73076e+04 Temperature Pressure (bar) Constr. rmsd 3.18565e+02 2.47598e+01 2.08889e-04 DD step 266999 load imb.: force 35.4% Step Time Lambda 267000 5340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19997e+03 7.03580e+03 1.93288e+01 1.17959e+01 -5.79072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89787e+04 -1.20351e+04 -7.86540e+04 2.11401e+04 -5.75139e+04 Temperature Pressure (bar) Constr. rmsd 3.24409e+02 9.20076e+01 1.95025e-04 DD step 267999 load imb.: force 37.5% Step Time Lambda 268000 5360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35924e+03 6.92085e+03 3.63844e+01 9.47553e+00 -5.80161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82583e+04 -1.21209e+04 -7.80694e+04 2.09366e+04 -5.71328e+04 Temperature Pressure (bar) Constr. rmsd 3.21286e+02 -1.59402e+01 1.92322e-04 DD step 268999 load imb.: force 35.7% Step Time Lambda 269000 5380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.72095e+03 7.08534e+03 2.51729e+01 3.28265e+00 -5.79019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81146e+04 -1.21433e+04 -7.73251e+04 2.08241e+04 -5.65009e+04 Temperature Pressure (bar) Constr. rmsd 3.19560e+02 6.12073e+01 1.99977e-04 DD step 269999 load imb.: force 37.9% Step Time Lambda 270000 5400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27769e+03 7.00403e+03 3.58029e+01 4.84220e+00 -5.82117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82828e+04 -1.21123e+04 -7.82844e+04 2.11393e+04 -5.71451e+04 Temperature Pressure (bar) Constr. rmsd 3.24397e+02 5.34874e+01 2.00446e-04 DD step 270999 load imb.: force 36.4% Step Time Lambda 271000 5420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37645e+03 6.90914e+03 3.61558e+01 1.10298e+00 -5.77438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79748e+04 -1.20314e+04 -7.74272e+04 2.03959e+04 -5.70314e+04 Temperature Pressure (bar) Constr. rmsd 3.12988e+02 7.10674e+01 1.80760e-04 DD step 271999 load imb.: force 37.8% Step Time Lambda 272000 5440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28198e+03 7.11423e+03 3.31958e+01 3.98301e+00 -5.78161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87100e+04 -1.21625e+04 -7.82553e+04 2.10434e+04 -5.72119e+04 Temperature Pressure (bar) Constr. rmsd 3.22924e+02 1.74945e+02 1.87308e-04 DD step 272999 load imb.: force 33.3% Step Time Lambda 273000 5460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48705e+03 6.99780e+03 4.40070e+01 5.35640e+00 -5.85004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83030e+04 -1.21597e+04 -7.84288e+04 2.07040e+04 -5.77248e+04 Temperature Pressure (bar) Constr. rmsd 3.17717e+02 -1.41344e+02 2.20513e-04 DD step 273999 load imb.: force 32.7% Step Time Lambda 274000 5480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52012e+03 7.13939e+03 5.25115e+01 8.29077e+00 -5.79714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85779e+04 -1.21499e+04 -7.79789e+04 2.06979e+04 -5.72810e+04 Temperature Pressure (bar) Constr. rmsd 3.17623e+02 -1.47413e+02 2.05645e-04 DD step 274999 load imb.: force 34.9% Step Time Lambda 275000 5500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44929e+03 6.88065e+03 4.35144e+01 2.43971e+00 -5.81840e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82160e+04 -1.23010e+04 -7.83251e+04 2.09615e+04 -5.73637e+04 Temperature Pressure (bar) Constr. rmsd 3.21667e+02 -5.31486e+01 1.94319e-04 DD step 275999 load imb.: force 34.3% Step Time Lambda 276000 5520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48915e+03 6.94053e+03 4.10368e+01 3.78057e+00 -5.81110e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80575e+04 -1.22048e+04 -7.78988e+04 2.09783e+04 -5.69205e+04 Temperature Pressure (bar) Constr. rmsd 3.21925e+02 -1.82277e+01 1.88741e-04 DD step 276999 load imb.: force 36.3% Step Time Lambda 277000 5540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50401e+03 7.06348e+03 2.86599e+01 1.66790e+00 -5.82433e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81733e+04 -1.22184e+04 -7.80371e+04 2.12860e+04 -5.67511e+04 Temperature Pressure (bar) Constr. rmsd 3.26648e+02 2.44943e+01 1.92307e-04 DD step 277999 load imb.: force 35.4% Step Time Lambda 278000 5560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27750e+03 7.07976e+03 4.75044e+01 9.42184e-01 -5.82184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83153e+04 -1.19019e+04 -7.80300e+04 2.09282e+04 -5.71018e+04 Temperature Pressure (bar) Constr. rmsd 3.21158e+02 -6.95678e+01 1.77501e-04 DD step 278999 load imb.: force 33.8% Step Time Lambda 279000 5580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54056e+03 7.16159e+03 3.23088e+01 5.13156e-01 -5.80396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83284e+04 -1.21439e+04 -7.77770e+04 2.08168e+04 -5.69601e+04 Temperature Pressure (bar) Constr. rmsd 3.19448e+02 -1.02449e+02 1.91418e-04 DD step 279999 load imb.: force 33.4% Step Time Lambda 280000 5600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54221e+03 7.08472e+03 5.02937e+01 4.48886e+00 -5.79935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87642e+04 -1.21751e+04 -7.82512e+04 2.09467e+04 -5.73045e+04 Temperature Pressure (bar) Constr. rmsd 3.21441e+02 7.81328e+01 1.87624e-04 DD step 280999 load imb.: force 34.4% Step Time Lambda 281000 5620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51529e+03 7.01542e+03 2.01979e+01 1.17423e+01 -5.83207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82374e+04 -1.21038e+04 -7.80993e+04 2.07873e+04 -5.73120e+04 Temperature Pressure (bar) Constr. rmsd 3.18994e+02 1.44264e+02 1.95799e-04 DD step 281999 load imb.: force 34.6% Step Time Lambda 282000 5640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67991e+03 6.87814e+03 2.95377e+01 2.22760e+00 -5.81705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86130e+04 -1.22421e+04 -7.84358e+04 2.08539e+04 -5.75819e+04 Temperature Pressure (bar) Constr. rmsd 3.20017e+02 -1.64050e+01 1.84489e-04 DD step 282999 load imb.: force 33.5% Step Time Lambda 283000 5660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44904e+03 7.08680e+03 2.70653e+01 5.23958e+00 -5.85810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81436e+04 -1.20673e+04 -7.82238e+04 2.08377e+04 -5.73861e+04 Temperature Pressure (bar) Constr. rmsd 3.19768e+02 5.17585e+00 1.85173e-04 DD step 283999 load imb.: force 36.5% Step Time Lambda 284000 5680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38313e+03 7.16772e+03 1.66833e+01 1.09742e+00 -5.85639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83508e+04 -1.21359e+04 -7.84820e+04 2.05331e+04 -5.79489e+04 Temperature Pressure (bar) Constr. rmsd 3.15094e+02 -1.95068e+01 1.84178e-04 DD step 284999 load imb.: force 34.4% Step Time Lambda 285000 5700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26227e+03 6.97909e+03 4.66361e+01 3.04576e+00 -5.86364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79336e+04 -1.20352e+04 -7.83142e+04 2.09239e+04 -5.73903e+04 Temperature Pressure (bar) Constr. rmsd 3.21091e+02 3.20587e-01 1.88331e-04 DD step 285999 load imb.: force 33.1% Step Time Lambda 286000 5720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29008e+03 7.04219e+03 3.38197e+01 2.79284e+00 -5.82137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79827e+04 -1.19962e+04 -7.78237e+04 2.09973e+04 -5.68264e+04 Temperature Pressure (bar) Constr. rmsd 3.22218e+02 1.86473e+01 1.98134e-04 DD step 286999 load imb.: force 33.2% Step Time Lambda 287000 5740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47741e+03 6.87769e+03 4.49145e+01 8.08864e-01 -5.87314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80156e+04 -1.19910e+04 -7.83372e+04 2.06425e+04 -5.76947e+04 Temperature Pressure (bar) Constr. rmsd 3.16773e+02 -8.94629e+00 1.87466e-04 DD step 287999 load imb.: force 34.2% Step Time Lambda 288000 5760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39090e+03 7.16497e+03 3.49713e+01 7.86303e+00 -5.82581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82657e+04 -1.21028e+04 -7.80280e+04 2.11990e+04 -5.68290e+04 Temperature Pressure (bar) Constr. rmsd 3.25313e+02 -8.20366e+00 1.94886e-04 DD step 288999 load imb.: force 32.5% Step Time Lambda 289000 5780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36985e+03 6.98564e+03 2.96349e+01 1.10411e+01 -5.80501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84709e+04 -1.20246e+04 -7.81495e+04 2.09956e+04 -5.71539e+04 Temperature Pressure (bar) Constr. rmsd 3.22192e+02 1.13943e+02 2.02529e-04 DD step 289999 load imb.: force 37.4% Step Time Lambda 290000 5800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46496e+03 6.88560e+03 3.31956e+01 5.00287e+00 -5.86689e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82126e+04 -1.18906e+04 -7.83833e+04 2.10089e+04 -5.73744e+04 Temperature Pressure (bar) Constr. rmsd 3.22396e+02 -3.31060e+01 2.00579e-04 DD step 290999 load imb.: force 36.7% Step Time Lambda 291000 5820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67305e+03 6.70892e+03 3.77027e+01 3.62962e+00 -5.80507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78481e+04 -1.20406e+04 -7.75162e+04 2.08712e+04 -5.66450e+04 Temperature Pressure (bar) Constr. rmsd 3.20282e+02 -1.49952e+01 1.80321e-04 DD step 291999 load imb.: force 37.2% Step Time Lambda 292000 5840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44368e+03 6.96538e+03 2.07284e+01 1.08631e+01 -5.83978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81923e+04 -1.18619e+04 -7.80114e+04 2.06048e+04 -5.74066e+04 Temperature Pressure (bar) Constr. rmsd 3.16194e+02 5.29485e+01 1.97034e-04 DD step 292999 load imb.: force 35.5% Step Time Lambda 293000 5860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38706e+03 6.99791e+03 3.71257e+01 3.26520e+00 -5.82103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81706e+04 -1.20131e+04 -7.79687e+04 2.09532e+04 -5.70154e+04 Temperature Pressure (bar) Constr. rmsd 3.21541e+02 -4.21137e+01 1.99698e-04 DD step 293999 load imb.: force 32.3% Step Time Lambda 294000 5880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41767e+03 6.92291e+03 2.01011e+01 6.33582e+00 -5.79694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80555e+04 -1.20274e+04 -7.76853e+04 2.05066e+04 -5.71787e+04 Temperature Pressure (bar) Constr. rmsd 3.14688e+02 3.27429e+01 1.84133e-04 DD step 294999 load imb.: force 39.5% Step Time Lambda 295000 5900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31490e+03 6.82924e+03 2.67916e+01 6.91854e+00 -5.79766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74338e+04 -1.19311e+04 -7.71636e+04 2.06268e+04 -5.65367e+04 Temperature Pressure (bar) Constr. rmsd 3.16533e+02 -5.62635e+01 1.83099e-04 DD step 295999 load imb.: force 37.1% Step Time Lambda 296000 5920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49521e+03 6.82404e+03 1.11182e+01 1.91155e+00 -5.77694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82517e+04 -1.21544e+04 -7.78433e+04 2.09472e+04 -5.68961e+04 Temperature Pressure (bar) Constr. rmsd 3.21449e+02 -5.48248e-01 1.93888e-04 DD step 296999 load imb.: force 36.5% Step Time Lambda 297000 5940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37088e+03 7.01774e+03 3.16293e+01 4.63391e+00 -5.80367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81419e+04 -1.21079e+04 -7.78617e+04 2.09194e+04 -5.69423e+04 Temperature Pressure (bar) Constr. rmsd 3.21022e+02 -7.33445e+01 1.89457e-04 DD step 297999 load imb.: force 37.5% Step Time Lambda 298000 5960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53221e+03 6.92532e+03 3.87062e+01 3.68810e+00 -5.84904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81309e+04 -1.22354e+04 -7.83568e+04 2.08426e+04 -5.75142e+04 Temperature Pressure (bar) Constr. rmsd 3.19844e+02 3.24536e+01 1.89349e-04 DD step 298999 load imb.: force 36.9% Step Time Lambda 299000 5980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47507e+03 6.94036e+03 1.86499e+01 5.89067e+00 -5.87285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79333e+04 -1.22459e+04 -7.84678e+04 2.06859e+04 -5.77818e+04 Temperature Pressure (bar) Constr. rmsd 3.17440e+02 2.69879e+01 1.91809e-04 DD step 299999 load imb.: force 33.8% Step Time Lambda 300000 6000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55681e+03 7.06919e+03 3.81997e+01 6.73088e+00 -5.81722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84527e+04 -1.21588e+04 -7.81127e+04 2.07850e+04 -5.73277e+04 Temperature Pressure (bar) Constr. rmsd 3.18960e+02 8.79440e+01 2.01382e-04 DD step 300999 load imb.: force 34.0% Step Time Lambda 301000 6020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54081e+03 6.98678e+03 3.42343e+01 1.30139e+00 -5.80424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83014e+04 -1.19973e+04 -7.77780e+04 2.10918e+04 -5.66862e+04 Temperature Pressure (bar) Constr. rmsd 3.23668e+02 -8.93928e+00 1.93527e-04 DD step 301999 load imb.: force 38.3% Step Time Lambda 302000 6040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40953e+03 7.04249e+03 1.91385e+01 1.91283e+00 -5.86061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84889e+04 -1.21105e+04 -7.87325e+04 2.05567e+04 -5.81758e+04 Temperature Pressure (bar) Constr. rmsd 3.15456e+02 4.70398e+00 1.93845e-04 DD step 302999 load imb.: force 32.7% Step Time Lambda 303000 6060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57598e+03 6.89206e+03 2.33771e+01 1.54793e+00 -5.79616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85296e+04 -1.20679e+04 -7.80661e+04 2.09511e+04 -5.71150e+04 Temperature Pressure (bar) Constr. rmsd 3.21509e+02 3.29950e+01 1.89322e-04 DD step 303999 load imb.: force 36.6% Step Time Lambda 304000 6080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46990e+03 6.89252e+03 3.62345e+01 2.82243e+00 -5.80580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84055e+04 -1.21097e+04 -7.81718e+04 2.09361e+04 -5.72356e+04 Temperature Pressure (bar) Constr. rmsd 3.21279e+02 -6.52685e+01 1.96309e-04 DD step 304999 load imb.: force 37.4% Step Time Lambda 305000 6100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64959e+03 6.87628e+03 4.38800e+01 6.52978e+00 -5.81911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82121e+04 -1.21622e+04 -7.79891e+04 2.10164e+04 -5.69727e+04 Temperature Pressure (bar) Constr. rmsd 3.22510e+02 1.70630e+01 1.80787e-04 DD step 305999 load imb.: force 33.2% Step Time Lambda 306000 6120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28546e+03 6.89680e+03 3.94366e+01 3.36472e+00 -5.81696e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78713e+04 -1.19442e+04 -7.77600e+04 2.05876e+04 -5.71724e+04 Temperature Pressure (bar) Constr. rmsd 3.15931e+02 -7.31816e+01 1.83259e-04 DD step 306999 load imb.: force 33.4% Step Time Lambda 307000 6140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23103e+03 6.97196e+03 2.80427e+01 3.95945e+00 -5.82282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78946e+04 -1.20617e+04 -7.79495e+04 2.07424e+04 -5.72071e+04 Temperature Pressure (bar) Constr. rmsd 3.18306e+02 4.43326e+01 1.99793e-04 DD step 307999 load imb.: force 34.9% Step Time Lambda 308000 6160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54098e+03 6.90485e+03 3.66612e+01 5.86291e+00 -5.83050e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80343e+04 -1.20138e+04 -7.78647e+04 2.08202e+04 -5.70446e+04 Temperature Pressure (bar) Constr. rmsd 3.19499e+02 7.13777e+01 1.99396e-04 DD step 308999 load imb.: force 34.8% Step Time Lambda 309000 6180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28964e+03 6.85066e+03 3.01393e+01 4.86436e+00 -5.83388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81131e+04 -1.18772e+04 -7.81539e+04 2.09363e+04 -5.72175e+04 Temperature Pressure (bar) Constr. rmsd 3.21282e+02 -4.67591e+01 1.90288e-04 DD step 309999 load imb.: force 37.9% Step Time Lambda 310000 6200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38907e+03 6.91277e+03 2.37057e+01 1.56628e+00 -5.87741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83064e+04 -1.20778e+04 -7.88312e+04 2.02320e+04 -5.85992e+04 Temperature Pressure (bar) Constr. rmsd 3.10473e+02 2.53292e+01 1.74526e-04 DD step 310999 load imb.: force 37.2% Step Time Lambda 311000 6220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45184e+03 6.90748e+03 1.39748e+01 7.63661e+00 -5.81162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85196e+04 -1.20903e+04 -7.83452e+04 2.09328e+04 -5.74124e+04 Temperature Pressure (bar) Constr. rmsd 3.21228e+02 -1.15264e+02 1.95714e-04 DD step 311999 load imb.: force 33.7% Step Time Lambda 312000 6240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40802e+03 6.99394e+03 4.29074e+01 3.01490e+00 -5.80684e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83166e+04 -1.21238e+04 -7.80608e+04 2.09707e+04 -5.70901e+04 Temperature Pressure (bar) Constr. rmsd 3.21810e+02 -2.67246e+01 1.83989e-04 DD step 312999 load imb.: force 35.7% Step Time Lambda 313000 6260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26582e+03 7.08975e+03 4.95693e+01 1.17633e+00 -5.83678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88011e+04 -1.21520e+04 -7.89146e+04 2.08500e+04 -5.80647e+04 Temperature Pressure (bar) Constr. rmsd 3.19956e+02 -6.42952e+01 2.00657e-04 DD step 313999 load imb.: force 33.3% Step Time Lambda 314000 6280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42565e+03 6.79385e+03 3.52367e+01 4.10672e+00 -5.80356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78590e+04 -1.21742e+04 -7.78099e+04 2.08036e+04 -5.70063e+04 Temperature Pressure (bar) Constr. rmsd 3.19245e+02 4.41608e+01 1.82852e-04 DD step 314999 load imb.: force 37.2% Step Time Lambda 315000 6300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38379e+03 6.93011e+03 1.38565e+01 2.96640e+00 -5.83704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87910e+04 -1.21622e+04 -7.89929e+04 2.05902e+04 -5.84027e+04 Temperature Pressure (bar) Constr. rmsd 3.15971e+02 1.91310e+01 2.05432e-04 DD step 315999 load imb.: force 35.5% Step Time Lambda 316000 6320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56472e+03 6.87293e+03 2.68092e+01 6.62178e+00 -5.80676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79103e+04 -1.21301e+04 -7.76370e+04 2.12034e+04 -5.64336e+04 Temperature Pressure (bar) Constr. rmsd 3.25381e+02 -5.12160e+01 2.09674e-04 DD step 316999 load imb.: force 37.4% Step Time Lambda 317000 6340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29342e+03 6.92615e+03 3.20567e+01 5.71659e+00 -5.86282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81196e+04 -1.18884e+04 -7.83789e+04 2.04266e+04 -5.79522e+04 Temperature Pressure (bar) Constr. rmsd 3.13460e+02 1.37725e+02 2.12063e-04 DD step 317999 load imb.: force 40.2% Step Time Lambda 318000 6360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44265e+03 7.06914e+03 1.63647e+01 1.07207e+01 -5.83451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82363e+04 -1.21160e+04 -7.81586e+04 2.06743e+04 -5.74843e+04 Temperature Pressure (bar) Constr. rmsd 3.17262e+02 -1.28004e+02 2.24234e-04 DD step 318999 load imb.: force 38.7% Step Time Lambda 319000 6380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35995e+03 6.88525e+03 3.36742e+01 7.20176e+00 -5.79679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85135e+04 -1.20791e+04 -7.82745e+04 2.06475e+04 -5.76269e+04 Temperature Pressure (bar) Constr. rmsd 3.16850e+02 -1.12292e+01 1.76937e-04 DD step 319999 load imb.: force 36.5% Step Time Lambda 320000 6400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47797e+03 6.77908e+03 2.44531e+01 8.44909e+00 -5.85543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80778e+04 -1.19520e+04 -7.82941e+04 2.10753e+04 -5.72188e+04 Temperature Pressure (bar) Constr. rmsd 3.23414e+02 -1.36930e+01 2.02549e-04 DD step 320999 load imb.: force 36.2% Step Time Lambda 321000 6420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49990e+03 6.94158e+03 2.83691e+01 1.64253e+00 -5.84428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80503e+04 -1.21599e+04 -7.81815e+04 2.08409e+04 -5.73406e+04 Temperature Pressure (bar) Constr. rmsd 3.19817e+02 -3.44056e+01 2.00047e-04 DD step 321999 load imb.: force 37.9% Step Time Lambda 322000 6440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23558e+03 6.85364e+03 3.78002e+01 8.43008e+00 -5.84131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87123e+04 -1.20771e+04 -7.90671e+04 2.09824e+04 -5.80846e+04 Temperature Pressure (bar) Constr. rmsd 3.21989e+02 1.64375e+00 1.91882e-04 DD step 322999 load imb.: force 34.9% Step Time Lambda 323000 6460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.74457e+03 6.98857e+03 2.49181e+01 3.73296e+00 -5.85157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81420e+04 -1.20540e+04 -7.79499e+04 2.09309e+04 -5.70191e+04 Temperature Pressure (bar) Constr. rmsd 3.21198e+02 1.11882e+02 1.92302e-04 DD step 323999 load imb.: force 34.1% Step Time Lambda 324000 6480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41600e+03 7.01224e+03 3.02736e+01 1.14267e+00 -5.85097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79422e+04 -1.20147e+04 -7.80069e+04 2.11313e+04 -5.68755e+04 Temperature Pressure (bar) Constr. rmsd 3.24274e+02 -6.11304e+01 2.32169e-04 DD step 324999 load imb.: force 36.2% Step Time Lambda 325000 6500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53253e+03 6.93033e+03 2.52089e+01 2.73545e+00 -5.79880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82845e+04 -1.21558e+04 -7.79376e+04 2.12788e+04 -5.66588e+04 Temperature Pressure (bar) Constr. rmsd 3.26537e+02 -2.32720e+01 1.80155e-04 DD step 325999 load imb.: force 41.1% Step Time Lambda 326000 6520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41603e+03 6.93025e+03 2.55855e+01 4.09050e+00 -5.80450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85641e+04 -1.22064e+04 -7.84394e+04 2.06519e+04 -5.77875e+04 Temperature Pressure (bar) Constr. rmsd 3.16917e+02 2.96910e+01 1.91786e-04 DD step 326999 load imb.: force 39.9% Step Time Lambda 327000 6540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54107e+03 6.88997e+03 2.68588e+01 1.77873e+00 -5.77001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86013e+04 -1.22754e+04 -7.81172e+04 2.07554e+04 -5.73617e+04 Temperature Pressure (bar) Constr. rmsd 3.18506e+02 -5.69002e+00 1.93798e-04 DD step 327999 load imb.: force 35.3% Step Time Lambda 328000 6560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.74519e+03 6.89126e+03 2.33918e+01 5.02300e+00 -5.83104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84103e+04 -1.21849e+04 -7.82408e+04 2.09696e+04 -5.72711e+04 Temperature Pressure (bar) Constr. rmsd 3.21793e+02 8.08866e+01 1.86015e-04 DD step 328999 load imb.: force 36.7% Step Time Lambda 329000 6580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51449e+03 6.85613e+03 2.82653e+01 4.01237e+00 -5.82709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81522e+04 -1.21164e+04 -7.81367e+04 2.07439e+04 -5.73927e+04 Temperature Pressure (bar) Constr. rmsd 3.18329e+02 8.64406e+01 1.88305e-04 DD step 329999 load imb.: force 36.6% Step Time Lambda 330000 6600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56301e+03 6.85591e+03 3.49818e+01 2.43744e+00 -5.84788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81276e+04 -1.21010e+04 -7.82510e+04 2.07794e+04 -5.74716e+04 Temperature Pressure (bar) Constr. rmsd 3.18874e+02 2.58919e+01 1.87210e-04 DD step 330999 load imb.: force 36.9% Step Time Lambda 331000 6620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34892e+03 6.95177e+03 4.23760e+01 1.11696e+01 -5.86385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80519e+04 -1.19752e+04 -7.83114e+04 2.09063e+04 -5.74050e+04 Temperature Pressure (bar) Constr. rmsd 3.20822e+02 3.79922e+01 1.93328e-04 DD step 331999 load imb.: force 37.6% Step Time Lambda 332000 6640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59197e+03 6.78981e+03 5.22777e+01 1.31301e+00 -5.82272e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82454e+04 -1.21745e+04 -7.82117e+04 2.06903e+04 -5.75215e+04 Temperature Pressure (bar) Constr. rmsd 3.17506e+02 -2.70229e+01 1.75677e-04 DD step 332999 load imb.: force 35.9% Step Time Lambda 333000 6660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28727e+03 6.93780e+03 2.46038e+01 5.25583e+00 -5.77437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83681e+04 -1.21236e+04 -7.79805e+04 2.08124e+04 -5.71681e+04 Temperature Pressure (bar) Constr. rmsd 3.19380e+02 -4.73162e+01 1.83450e-04 DD step 333999 load imb.: force 38.3% Step Time Lambda 334000 6680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42778e+03 6.80874e+03 3.09061e+01 1.02777e+01 -5.80346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84202e+04 -1.20965e+04 -7.82735e+04 2.09066e+04 -5.73669e+04 Temperature Pressure (bar) Constr. rmsd 3.20826e+02 1.02865e+02 1.88639e-04 DD step 334999 load imb.: force 35.1% Step Time Lambda 335000 6700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63350e+03 7.05210e+03 3.78797e+01 1.86342e+00 -5.86742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85915e+04 -1.21569e+04 -7.86972e+04 2.07441e+04 -5.79532e+04 Temperature Pressure (bar) Constr. rmsd 3.18331e+02 -5.02433e+01 1.86501e-04 DD step 335999 load imb.: force 35.4% Step Time Lambda 336000 6720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49233e+03 7.04359e+03 3.30237e+01 9.86591e-01 -5.79922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81563e+04 -1.22307e+04 -7.78092e+04 2.04052e+04 -5.74040e+04 Temperature Pressure (bar) Constr. rmsd 3.13132e+02 -1.09075e+02 1.91283e-04 DD step 336999 load imb.: force 37.7% Step Time Lambda 337000 6740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37667e+03 7.01366e+03 6.94240e+01 7.01797e+00 -5.79707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77987e+04 -1.20879e+04 -7.73906e+04 2.03687e+04 -5.70218e+04 Temperature Pressure (bar) Constr. rmsd 3.12572e+02 -7.20205e+01 2.05972e-04 DD step 337999 load imb.: force 37.6% Step Time Lambda 338000 6760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51775e+03 6.95522e+03 3.24792e+01 8.34843e+00 -5.79780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81301e+04 -1.21301e+04 -7.77244e+04 2.11338e+04 -5.65905e+04 Temperature Pressure (bar) Constr. rmsd 3.24313e+02 -2.61735e+01 1.97001e-04 DD step 338999 load imb.: force 35.2% Step Time Lambda 339000 6780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55122e+03 6.88683e+03 3.21784e+01 7.79156e+00 -5.81079e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84191e+04 -1.20909e+04 -7.81399e+04 2.06940e+04 -5.74459e+04 Temperature Pressure (bar) Constr. rmsd 3.17563e+02 -5.49646e+01 1.81184e-04 DD step 339999 load imb.: force 36.7% Step Time Lambda 340000 6800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37217e+03 6.79497e+03 2.33412e+01 4.52254e+00 -5.85587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79028e+04 -1.19966e+04 -7.82631e+04 2.08459e+04 -5.74172e+04 Temperature Pressure (bar) Constr. rmsd 3.19894e+02 -5.66569e+01 2.08227e-04 DD step 340999 load imb.: force 38.8% Step Time Lambda 341000 6820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30078e+03 6.82466e+03 3.26889e+01 2.64358e+00 -5.80557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79237e+04 -1.20668e+04 -7.78854e+04 2.07918e+04 -5.70936e+04 Temperature Pressure (bar) Constr. rmsd 3.19065e+02 -4.33387e+01 1.91893e-04 DD step 341999 load imb.: force 39.1% Step Time Lambda 342000 6840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20656e+03 7.09550e+03 3.75679e+01 6.77010e+00 -5.79044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81930e+04 -1.21055e+04 -7.78565e+04 2.09026e+04 -5.69539e+04 Temperature Pressure (bar) Constr. rmsd 3.20764e+02 -1.01773e+01 1.97649e-04 DD step 342999 load imb.: force 35.8% Step Time Lambda 343000 6860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34291e+03 7.10215e+03 3.50292e+01 2.42348e+00 -5.85329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85721e+04 -1.20812e+04 -7.87036e+04 2.09999e+04 -5.77038e+04 Temperature Pressure (bar) Constr. rmsd 3.22257e+02 4.99857e+01 1.93369e-04 DD step 343999 load imb.: force 40.1% Step Time Lambda 344000 6880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54922e+03 6.95667e+03 3.82765e+01 4.78922e+00 -5.83856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81360e+04 -1.19938e+04 -7.79665e+04 2.06820e+04 -5.72844e+04 Temperature Pressure (bar) Constr. rmsd 3.17380e+02 3.90191e+01 2.03227e-04 DD step 344999 load imb.: force 35.2% Step Time Lambda 345000 6900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.75018e+03 7.01762e+03 1.51013e+01 3.13470e+00 -5.82108e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76983e+04 -1.21459e+04 -7.72689e+04 2.10284e+04 -5.62405e+04 Temperature Pressure (bar) Constr. rmsd 3.22695e+02 -1.19240e+02 1.96240e-04 Writing checkpoint, step 345315 at Wed Nov 26 11:45:34 2014 DD step 345999 load imb.: force 37.8% Step Time Lambda 346000 6920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67456e+03 6.95579e+03 2.97929e+01 3.57708e+00 -5.80766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83108e+04 -1.21257e+04 -7.78495e+04 2.07804e+04 -5.70691e+04 Temperature Pressure (bar) Constr. rmsd 3.18889e+02 6.16078e+01 2.02092e-04 DD step 346999 load imb.: force 42.5% Step Time Lambda 347000 6940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41138e+03 6.93689e+03 5.66627e+01 2.57659e+00 -5.85190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81828e+04 -1.21849e+04 -7.84793e+04 2.08517e+04 -5.76276e+04 Temperature Pressure (bar) Constr. rmsd 3.19983e+02 3.60659e+01 1.92665e-04 DD step 347999 load imb.: force 43.6% Step Time Lambda 348000 6960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39914e+03 7.06955e+03 2.89751e+01 3.05061e+00 -5.81553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80275e+04 -1.22697e+04 -7.79518e+04 2.05350e+04 -5.74167e+04 Temperature Pressure (bar) Constr. rmsd 3.15124e+02 -3.13354e+01 1.89277e-04 DD step 348999 load imb.: force 39.0% Step Time Lambda 349000 6980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56294e+03 6.86681e+03 4.24840e+01 7.33975e+00 -5.84775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82134e+04 -1.20714e+04 -7.82827e+04 2.09910e+04 -5.72917e+04 Temperature Pressure (bar) Constr. rmsd 3.22121e+02 4.89911e+01 1.93538e-04 DD step 349999 load imb.: force 40.6% Step Time Lambda 350000 7000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51054e+03 6.89474e+03 3.52453e+01 4.79244e+00 -5.86967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81080e+04 -1.20118e+04 -7.83712e+04 2.11799e+04 -5.71912e+04 Temperature Pressure (bar) Constr. rmsd 3.25020e+02 -6.09155e+00 2.22929e-04 DD step 350999 load imb.: force 43.2% Step Time Lambda 351000 7020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51742e+03 6.97643e+03 3.13499e+01 7.93838e+00 -5.85824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80731e+04 -1.20886e+04 -7.82109e+04 2.09391e+04 -5.72718e+04 Temperature Pressure (bar) Constr. rmsd 3.21324e+02 -4.72100e+01 1.95817e-04 DD step 351999 load imb.: force 41.4% Step Time Lambda 352000 7040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37858e+03 6.84185e+03 2.23815e+01 1.81933e+00 -5.82538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84079e+04 -1.20383e+04 -7.84554e+04 2.12749e+04 -5.71805e+04 Temperature Pressure (bar) Constr. rmsd 3.26477e+02 -2.45683e+01 2.08444e-04 DD step 352999 load imb.: force 41.8% Step Time Lambda 353000 7060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54958e+03 6.90258e+03 2.17504e+01 1.08402e+01 -5.77871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87316e+04 -1.21151e+04 -7.81490e+04 2.10999e+04 -5.70491e+04 Temperature Pressure (bar) Constr. rmsd 3.23793e+02 6.32412e+01 2.12928e-04 DD step 353999 load imb.: force 40.0% Step Time Lambda 354000 7080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22830e+03 7.03626e+03 5.23053e+01 2.01132e+00 -5.82281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84523e+04 -1.20158e+04 -7.83774e+04 2.09448e+04 -5.74326e+04 Temperature Pressure (bar) Constr. rmsd 3.21412e+02 -1.16877e+02 1.94184e-04 DD step 354999 load imb.: force 41.1% Step Time Lambda 355000 7100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38461e+03 6.79837e+03 3.27887e+01 6.97320e+00 -5.80562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80428e+04 -1.20595e+04 -7.79357e+04 2.10985e+04 -5.68372e+04 Temperature Pressure (bar) Constr. rmsd 3.23771e+02 5.91936e+01 1.92380e-04 DD step 355999 load imb.: force 39.2% Step Time Lambda 356000 7120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27877e+03 6.78937e+03 3.93026e+01 4.71129e+00 -5.79326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80080e+04 -1.18960e+04 -7.77244e+04 2.06163e+04 -5.71081e+04 Temperature Pressure (bar) Constr. rmsd 3.16371e+02 -2.08742e+01 1.82145e-04 DD step 356999 load imb.: force 42.3% Step Time Lambda 357000 7140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40945e+03 7.08614e+03 4.48064e+01 5.42313e+00 -5.83158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83850e+04 -1.19875e+04 -7.81426e+04 2.08343e+04 -5.73083e+04 Temperature Pressure (bar) Constr. rmsd 3.19716e+02 -6.82604e+01 1.89869e-04 DD step 357999 load imb.: force 40.9% Step Time Lambda 358000 7160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45047e+03 7.12460e+03 5.22755e+01 8.39394e+00 -5.87116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78429e+04 -1.21507e+04 -7.80694e+04 2.11632e+04 -5.69061e+04 Temperature Pressure (bar) Constr. rmsd 3.24764e+02 -6.24455e+01 1.95895e-04 DD step 358999 load imb.: force 39.5% Step Time Lambda 359000 7180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45533e+03 7.06486e+03 3.11473e+01 3.44769e+00 -5.79423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83852e+04 -1.20016e+04 -7.77744e+04 2.07344e+04 -5.70400e+04 Temperature Pressure (bar) Constr. rmsd 3.18183e+02 -2.93368e+01 1.84715e-04 DD step 359999 load imb.: force 38.1% Step Time Lambda 360000 7200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54562e+03 6.93765e+03 4.05871e+01 5.15072e+00 -5.84007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82479e+04 -1.20753e+04 -7.81949e+04 2.03981e+04 -5.77968e+04 Temperature Pressure (bar) Constr. rmsd 3.13022e+02 -5.73687e+01 1.89365e-04 DD step 360999 load imb.: force 44.1% Step Time Lambda 361000 7220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21279e+03 6.92247e+03 2.88835e+01 1.06288e+01 -5.80646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83440e+04 -1.20252e+04 -7.82590e+04 2.08988e+04 -5.73602e+04 Temperature Pressure (bar) Constr. rmsd 3.20706e+02 -2.75719e+00 1.83564e-04 DD step 361999 load imb.: force 42.2% Step Time Lambda 362000 7240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41450e+03 7.03640e+03 3.51161e+01 1.91586e+00 -5.81249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86651e+04 -1.22468e+04 -7.85488e+04 2.10658e+04 -5.74830e+04 Temperature Pressure (bar) Constr. rmsd 3.23268e+02 5.65607e+01 1.85028e-04 DD step 362999 load imb.: force 41.9% Step Time Lambda 363000 7260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26387e+03 7.01035e+03 3.00321e+01 1.11574e+01 -5.75654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84955e+04 -1.21395e+04 -7.78850e+04 2.08631e+04 -5.70218e+04 Temperature Pressure (bar) Constr. rmsd 3.20159e+02 -8.32555e+00 1.96001e-04 DD step 363999 load imb.: force 38.8% Step Time Lambda 364000 7280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21957e+03 6.93151e+03 2.55309e+01 7.65372e+00 -5.82217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79479e+04 -1.19023e+04 -7.78876e+04 2.08153e+04 -5.70723e+04 Temperature Pressure (bar) Constr. rmsd 3.19425e+02 1.81145e+01 2.03423e-04 DD step 364999 load imb.: force 43.1% Step Time Lambda 365000 7300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54090e+03 6.77809e+03 3.46162e+01 1.71305e+00 -5.84012e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81657e+04 -1.21590e+04 -7.83706e+04 2.08753e+04 -5.74953e+04 Temperature Pressure (bar) Constr. rmsd 3.20345e+02 -6.66463e+01 1.88614e-04 DD step 365999 load imb.: force 39.7% Step Time Lambda 366000 7320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44286e+03 6.81521e+03 5.18448e+01 9.43842e+00 -5.80215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77363e+04 -1.20299e+04 -7.74684e+04 2.07315e+04 -5.67369e+04 Temperature Pressure (bar) Constr. rmsd 3.18138e+02 2.52688e+01 1.94871e-04 DD step 366999 load imb.: force 37.3% Step Time Lambda 367000 7340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42166e+03 7.04691e+03 2.24270e+01 1.13771e+01 -5.82155e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84015e+04 -1.21217e+04 -7.82364e+04 2.12271e+04 -5.70092e+04 Temperature Pressure (bar) Constr. rmsd 3.25744e+02 -5.65566e+01 1.97369e-04 DD step 367999 load imb.: force 42.5% Step Time Lambda 368000 7360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51344e+03 6.79755e+03 3.62844e+01 5.62327e+00 -5.80489e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81898e+04 -1.20854e+04 -7.79712e+04 2.03864e+04 -5.75849e+04 Temperature Pressure (bar) Constr. rmsd 3.12842e+02 -2.19531e+01 1.92259e-04 DD step 368999 load imb.: force 40.8% Step Time Lambda 369000 7380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57642e+03 7.00384e+03 3.68324e+01 3.91259e+00 -5.79301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82490e+04 -1.21472e+04 -7.77053e+04 2.07962e+04 -5.69091e+04 Temperature Pressure (bar) Constr. rmsd 3.19131e+02 2.48767e+01 1.93360e-04 DD step 369999 load imb.: force 43.2% Step Time Lambda 370000 7400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48241e+03 6.85001e+03 3.91062e+01 6.02227e+00 -5.84513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80539e+04 -1.21767e+04 -7.83044e+04 2.06510e+04 -5.76533e+04 Temperature Pressure (bar) Constr. rmsd 3.16904e+02 -6.06586e+01 1.95395e-04 DD step 370999 load imb.: force 47.5% Step Time Lambda 371000 7420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52591e+03 6.98664e+03 3.19736e+01 4.26963e+00 -5.82904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80448e+04 -1.21575e+04 -7.79439e+04 2.06979e+04 -5.72460e+04 Temperature Pressure (bar) Constr. rmsd 3.17623e+02 4.03440e+01 1.75654e-04 DD step 371999 load imb.: force 41.6% Step Time Lambda 372000 7440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58613e+03 6.93798e+03 3.67027e+01 5.11269e+00 -5.79291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80560e+04 -1.20423e+04 -7.74615e+04 2.05292e+04 -5.69322e+04 Temperature Pressure (bar) Constr. rmsd 3.15034e+02 -3.40583e+01 2.07777e-04 DD step 372999 load imb.: force 41.6% Step Time Lambda 373000 7460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28110e+03 6.89402e+03 2.98512e+01 5.03202e+00 -5.79675e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79071e+04 -1.18380e+04 -7.75025e+04 2.06807e+04 -5.68218e+04 Temperature Pressure (bar) Constr. rmsd 3.17360e+02 4.13541e+01 1.84712e-04 DD step 373999 load imb.: force 40.6% Step Time Lambda 374000 7480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41042e+03 6.86199e+03 3.45125e+01 5.11698e+00 -5.80778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79351e+04 -1.20120e+04 -7.77128e+04 2.07922e+04 -5.69206e+04 Temperature Pressure (bar) Constr. rmsd 3.19071e+02 1.53328e+01 1.92936e-04 DD step 374999 load imb.: force 44.6% Step Time Lambda 375000 7500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43103e+03 6.98955e+03 1.91409e+01 9.94520e-01 -5.80122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85342e+04 -1.22525e+04 -7.83582e+04 2.06422e+04 -5.77160e+04 Temperature Pressure (bar) Constr. rmsd 3.16769e+02 -5.95385e+01 1.90743e-04 DD step 375999 load imb.: force 43.6% Step Time Lambda 376000 7520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42835e+03 7.16041e+03 2.63977e+01 3.89109e+00 -5.77677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89946e+04 -1.21742e+04 -7.83174e+04 2.07781e+04 -5.75393e+04 Temperature Pressure (bar) Constr. rmsd 3.18854e+02 5.10775e+01 1.75773e-04 DD step 376999 load imb.: force 40.6% Step Time Lambda 377000 7540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30021e+03 6.91143e+03 2.92799e+01 8.26523e+00 -5.78828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82655e+04 -1.20502e+04 -7.79492e+04 2.06013e+04 -5.73479e+04 Temperature Pressure (bar) Constr. rmsd 3.16140e+02 6.59572e+01 1.83475e-04 DD step 377999 load imb.: force 40.0% Step Time Lambda 378000 7560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59308e+03 6.78020e+03 5.20751e+01 6.90618e+00 -5.78122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82368e+04 -1.20724e+04 -7.76892e+04 2.10718e+04 -5.66173e+04 Temperature Pressure (bar) Constr. rmsd 3.23362e+02 2.20352e+01 1.96133e-04 DD step 378999 load imb.: force 43.3% Step Time Lambda 379000 7580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55012e+03 6.86828e+03 3.28605e+01 3.44523e+00 -5.81352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80748e+04 -1.21595e+04 -7.79148e+04 2.07005e+04 -5.72143e+04 Temperature Pressure (bar) Constr. rmsd 3.17663e+02 -7.12271e+01 1.73583e-04 DD step 379999 load imb.: force 44.2% Step Time Lambda 380000 7600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44520e+03 6.92544e+03 2.90054e+01 4.79702e+00 -5.79590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83970e+04 -1.22463e+04 -7.81979e+04 2.10935e+04 -5.71045e+04 Temperature Pressure (bar) Constr. rmsd 3.23693e+02 -3.44239e+00 2.01470e-04 DD step 380999 load imb.: force 45.3% Step Time Lambda 381000 7620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65427e+03 6.97845e+03 3.76755e+01 4.18421e+00 -5.86008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80874e+04 -1.21511e+04 -7.81647e+04 2.09724e+04 -5.71923e+04 Temperature Pressure (bar) Constr. rmsd 3.21835e+02 -1.31711e+01 1.91096e-04 DD step 381999 load imb.: force 41.4% Step Time Lambda 382000 7640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41506e+03 6.90936e+03 3.21594e+01 1.04300e+01 -5.80550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83580e+04 -1.20955e+04 -7.81415e+04 2.09149e+04 -5.72265e+04 Temperature Pressure (bar) Constr. rmsd 3.20954e+02 -4.90487e+01 1.79514e-04 DD step 382999 load imb.: force 45.9% Step Time Lambda 383000 7660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27326e+03 6.87050e+03 3.48461e+01 6.47178e+00 -5.82005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83588e+04 -1.20558e+04 -7.84301e+04 2.10514e+04 -5.73787e+04 Temperature Pressure (bar) Constr. rmsd 3.23048e+02 -9.63387e+01 2.11642e-04 DD step 383999 load imb.: force 44.0% Step Time Lambda 384000 7680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54196e+03 7.08499e+03 3.37593e+01 3.66414e+00 -5.85176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88375e+04 -1.22543e+04 -7.89450e+04 2.11065e+04 -5.78385e+04 Temperature Pressure (bar) Constr. rmsd 3.23893e+02 -1.14600e+01 2.09427e-04 DD step 384999 load imb.: force 42.5% Step Time Lambda 385000 7700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35880e+03 7.00477e+03 3.76004e+01 4.86632e+00 -5.79738e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83690e+04 -1.19987e+04 -7.79355e+04 2.05895e+04 -5.73460e+04 Temperature Pressure (bar) Constr. rmsd 3.15959e+02 -8.14871e+01 1.87544e-04 DD step 385999 load imb.: force 43.7% Step Time Lambda 386000 7720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45630e+03 7.00506e+03 3.69087e+01 4.58063e+00 -5.77025e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83235e+04 -1.20832e+04 -7.76064e+04 2.07359e+04 -5.68705e+04 Temperature Pressure (bar) Constr. rmsd 3.18206e+02 4.15765e+01 1.90424e-04 DD step 386999 load imb.: force 42.2% Step Time Lambda 387000 7740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50153e+03 6.84368e+03 3.03562e+01 8.09599e+00 -5.80020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78987e+04 -1.19808e+04 -7.74979e+04 2.07950e+04 -5.67029e+04 Temperature Pressure (bar) Constr. rmsd 3.19113e+02 -4.93038e+01 1.88687e-04 DD step 387999 load imb.: force 41.2% Step Time Lambda 388000 7760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36169e+03 6.85229e+03 2.67551e+01 1.07189e+01 -5.78535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79346e+04 -1.19587e+04 -7.74954e+04 2.07365e+04 -5.67589e+04 Temperature Pressure (bar) Constr. rmsd 3.18216e+02 -7.55192e-01 1.98018e-04 DD step 388999 load imb.: force 44.4% Step Time Lambda 389000 7780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27761e+03 6.98107e+03 3.37447e+01 7.38607e+00 -5.78375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81668e+04 -1.19545e+04 -7.76589e+04 2.05854e+04 -5.70735e+04 Temperature Pressure (bar) Constr. rmsd 3.15897e+02 -3.40946e+01 1.92955e-04 DD step 389999 load imb.: force 42.9% Step Time Lambda 390000 7800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37796e+03 6.97985e+03 2.94999e+01 7.61377e+00 -5.79468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80921e+04 -1.19780e+04 -7.76220e+04 2.05651e+04 -5.70569e+04 Temperature Pressure (bar) Constr. rmsd 3.15585e+02 -1.45495e+01 1.74565e-04 DD step 390999 load imb.: force 40.1% Step Time Lambda 391000 7820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51122e+03 6.98611e+03 3.25281e+01 1.84979e+00 -5.85019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83020e+04 -1.21928e+04 -7.84650e+04 2.06421e+04 -5.78229e+04 Temperature Pressure (bar) Constr. rmsd 3.16766e+02 -5.01555e+01 1.87901e-04 DD step 391999 load imb.: force 40.1% Step Time Lambda 392000 7840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46340e+03 6.97559e+03 3.59866e+01 3.64794e+00 -5.81980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81659e+04 -1.20864e+04 -7.79717e+04 2.08161e+04 -5.71555e+04 Temperature Pressure (bar) Constr. rmsd 3.19437e+02 3.87851e+01 1.88382e-04 DD step 392999 load imb.: force 40.3% Step Time Lambda 393000 7860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36238e+03 6.80286e+03 4.00617e+01 1.43067e+01 -5.83199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81861e+04 -1.20248e+04 -7.83112e+04 2.03963e+04 -5.79149e+04 Temperature Pressure (bar) Constr. rmsd 3.12995e+02 1.03711e+02 1.90930e-04 DD step 393999 load imb.: force 42.5% Step Time Lambda 394000 7880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39218e+03 6.85976e+03 4.63632e+01 4.63264e+00 -5.76766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80669e+04 -1.19948e+04 -7.74354e+04 2.08409e+04 -5.65945e+04 Temperature Pressure (bar) Constr. rmsd 3.19817e+02 1.68997e+01 2.03777e-04 DD step 394999 load imb.: force 41.8% Step Time Lambda 395000 7900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32408e+03 6.98889e+03 2.79346e+01 3.76822e+00 -5.80519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81171e+04 -1.19778e+04 -7.78021e+04 2.03420e+04 -5.74601e+04 Temperature Pressure (bar) Constr. rmsd 3.12161e+02 -6.55914e+01 1.90790e-04 DD step 395999 load imb.: force 39.3% Step Time Lambda 396000 7920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51000e+03 6.99051e+03 2.81220e+01 2.26746e+00 -5.79437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79077e+04 -1.21009e+04 -7.74215e+04 2.12024e+04 -5.62191e+04 Temperature Pressure (bar) Constr. rmsd 3.25365e+02 -1.00375e+02 1.96385e-04 DD step 396999 load imb.: force 39.0% Step Time Lambda 397000 7940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35292e+03 6.88222e+03 2.91495e+01 1.80615e+00 -5.81930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78850e+04 -1.19996e+04 -7.78115e+04 2.12280e+04 -5.65834e+04 Temperature Pressure (bar) Constr. rmsd 3.25758e+02 1.65378e+01 1.88778e-04 DD step 397999 load imb.: force 39.0% Step Time Lambda 398000 7960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42361e+03 7.05773e+03 2.06733e+01 8.77461e+00 -5.82761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80651e+04 -1.20190e+04 -7.78495e+04 2.07457e+04 -5.71037e+04 Temperature Pressure (bar) Constr. rmsd 3.18357e+02 6.08473e+01 1.98411e-04 DD step 398999 load imb.: force 39.2% Step Time Lambda 399000 7980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34124e+03 6.90038e+03 3.91552e+01 2.08808e+00 -5.81852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82853e+04 -1.21200e+04 -7.83076e+04 2.07916e+04 -5.75159e+04 Temperature Pressure (bar) Constr. rmsd 3.19062e+02 1.68901e+01 1.81502e-04 DD step 399999 load imb.: force 41.6% Step Time Lambda 400000 8000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37629e+03 6.90446e+03 3.01943e+01 4.05113e+00 -5.76982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82476e+04 -1.20006e+04 -7.76314e+04 2.02838e+04 -5.73475e+04 Temperature Pressure (bar) Constr. rmsd 3.11269e+02 6.81113e+01 1.84565e-04 DD step 400999 load imb.: force 41.4% Step Time Lambda 401000 8020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57974e+03 6.91754e+03 3.42822e+01 6.77356e+00 -5.79418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87995e+04 -1.21868e+04 -7.83898e+04 2.09754e+04 -5.74144e+04 Temperature Pressure (bar) Constr. rmsd 3.21882e+02 1.26325e+02 1.87544e-04 DD step 401999 load imb.: force 38.6% Step Time Lambda 402000 8040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.73857e+03 6.88985e+03 4.05655e+01 5.53245e+00 -5.79243e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80499e+04 -1.21086e+04 -7.74083e+04 2.06462e+04 -5.67622e+04 Temperature Pressure (bar) Constr. rmsd 3.16829e+02 -4.11077e+01 1.96457e-04 DD step 402999 load imb.: force 46.7% Step Time Lambda 403000 8060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43375e+03 7.18532e+03 2.42483e+01 7.47129e+00 -5.83827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82898e+04 -1.20263e+04 -7.80480e+04 2.10023e+04 -5.70457e+04 Temperature Pressure (bar) Constr. rmsd 3.22294e+02 -4.89544e+01 2.30497e-04 DD step 403999 load imb.: force 41.1% Step Time Lambda 404000 8080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11432e+03 7.05714e+03 3.83352e+01 3.47682e+00 -5.77271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81650e+04 -1.19885e+04 -7.76674e+04 2.11672e+04 -5.65002e+04 Temperature Pressure (bar) Constr. rmsd 3.24825e+02 1.80021e+01 2.08801e-04 DD step 404999 load imb.: force 42.0% Step Time Lambda 405000 8100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.70717e+03 6.96675e+03 3.33962e+01 3.94039e+00 -5.77147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84520e+04 -1.22277e+04 -7.76832e+04 2.12012e+04 -5.64820e+04 Temperature Pressure (bar) Constr. rmsd 3.25347e+02 7.94620e+01 2.06081e-04 DD step 405999 load imb.: force 40.4% Step Time Lambda 406000 8120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34734e+03 6.92306e+03 3.29413e+01 5.07522e+00 -5.84391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80643e+04 -1.20306e+04 -7.82256e+04 2.08871e+04 -5.73385e+04 Temperature Pressure (bar) Constr. rmsd 3.20526e+02 -4.03813e+01 1.97806e-04 DD step 406999 load imb.: force 41.1% Step Time Lambda 407000 8140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34610e+03 7.04519e+03 2.54531e+01 2.90111e+00 -5.81754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84922e+04 -1.22542e+04 -7.85021e+04 2.06888e+04 -5.78133e+04 Temperature Pressure (bar) Constr. rmsd 3.17483e+02 -5.87660e-01 1.79329e-04 DD step 407999 load imb.: force 40.7% Step Time Lambda 408000 8160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57596e+03 7.00885e+03 3.58044e+01 3.07172e+00 -5.79363e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85389e+04 -1.20797e+04 -7.79312e+04 2.10452e+04 -5.68860e+04 Temperature Pressure (bar) Constr. rmsd 3.22953e+02 4.78632e+01 2.06144e-04 DD step 408999 load imb.: force 40.2% Step Time Lambda 409000 8180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48370e+03 6.95294e+03 1.78362e+01 1.02188e+01 -5.85375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79762e+04 -1.21079e+04 -7.81569e+04 2.05460e+04 -5.76109e+04 Temperature Pressure (bar) Constr. rmsd 3.15293e+02 -1.09424e+01 1.89273e-04 DD step 409999 load imb.: force 41.7% Step Time Lambda 410000 8200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24405e+03 7.16345e+03 2.37122e+01 6.01574e+00 -5.80969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83236e+04 -1.21016e+04 -7.80848e+04 2.06751e+04 -5.74097e+04 Temperature Pressure (bar) Constr. rmsd 3.17273e+02 1.36790e+02 1.96018e-04 DD step 410999 load imb.: force 44.3% Step Time Lambda 411000 8220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41784e+03 6.91055e+03 3.35964e+01 6.37481e+00 -5.77655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84331e+04 -1.20204e+04 -7.78506e+04 2.10670e+04 -5.67836e+04 Temperature Pressure (bar) Constr. rmsd 3.23287e+02 1.21067e+02 1.95617e-04 DD step 411999 load imb.: force 41.7% Step Time Lambda 412000 8240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38061e+03 6.72831e+03 2.88076e+01 1.89170e+00 -5.81189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81044e+04 -1.20237e+04 -7.81074e+04 2.08526e+04 -5.72548e+04 Temperature Pressure (bar) Constr. rmsd 3.19997e+02 2.52364e+01 1.85133e-04 DD step 412999 load imb.: force 42.6% Step Time Lambda 413000 8260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41579e+03 7.07234e+03 4.12948e+01 2.85101e+00 -5.85056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81955e+04 -1.20890e+04 -7.82577e+04 2.04251e+04 -5.78327e+04 Temperature Pressure (bar) Constr. rmsd 3.13436e+02 -3.95458e+01 1.75681e-04 DD step 413999 load imb.: force 42.9% Step Time Lambda 414000 8280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39337e+03 7.01411e+03 5.06537e+01 5.27144e+00 -5.83899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81627e+04 -1.22443e+04 -7.83335e+04 2.10117e+04 -5.73218e+04 Temperature Pressure (bar) Constr. rmsd 3.22438e+02 2.81161e+00 2.10316e-04 DD step 414999 load imb.: force 40.3% Step Time Lambda 415000 8300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45670e+03 6.96379e+03 1.68354e+01 2.67621e+00 -5.80871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80794e+04 -1.20966e+04 -7.78231e+04 2.07477e+04 -5.70754e+04 Temperature Pressure (bar) Constr. rmsd 3.18388e+02 5.69028e+01 2.00022e-04 DD step 415999 load imb.: force 43.8% Step Time Lambda 416000 8320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36942e+03 6.81502e+03 3.86713e+01 1.14759e+01 -5.76486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83908e+04 -1.20991e+04 -7.79039e+04 2.07416e+04 -5.71623e+04 Temperature Pressure (bar) Constr. rmsd 3.18294e+02 2.83106e+01 1.81906e-04 DD step 416999 load imb.: force 43.5% Step Time Lambda 417000 8340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62923e+03 6.84127e+03 4.09485e+01 2.09788e+00 -5.77461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77384e+04 -1.22487e+04 -7.72196e+04 2.05648e+04 -5.66548e+04 Temperature Pressure (bar) Constr. rmsd 3.15581e+02 9.25082e+00 1.77882e-04 DD step 417999 load imb.: force 42.4% Step Time Lambda 418000 8360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51864e+03 6.75455e+03 3.44032e+01 5.01483e+00 -5.82205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77987e+04 -1.20239e+04 -7.77305e+04 2.07068e+04 -5.70238e+04 Temperature Pressure (bar) Constr. rmsd 3.17759e+02 4.54773e+01 1.95291e-04 DD step 418999 load imb.: force 40.0% Step Time Lambda 419000 8380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28196e+03 6.88066e+03 2.57263e+01 5.81645e+00 -5.81070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84400e+04 -1.20466e+04 -7.83994e+04 2.10200e+04 -5.73794e+04 Temperature Pressure (bar) Constr. rmsd 3.22566e+02 5.87509e+01 1.86783e-04 DD step 419999 load imb.: force 38.2% Step Time Lambda 420000 8400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23193e+03 6.94334e+03 1.97176e+01 5.16881e+00 -5.83712e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81819e+04 -1.20369e+04 -7.83898e+04 2.12520e+04 -5.71378e+04 Temperature Pressure (bar) Constr. rmsd 3.26126e+02 1.23529e+01 1.88438e-04 DD step 420999 load imb.: force 44.5% Step Time Lambda 421000 8420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42776e+03 6.93482e+03 1.63473e+01 6.38161e+00 -5.81190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82897e+04 -1.21451e+04 -7.81684e+04 2.08286e+04 -5.73398e+04 Temperature Pressure (bar) Constr. rmsd 3.19629e+02 -2.00546e+01 1.92465e-04 DD step 421999 load imb.: force 39.7% Step Time Lambda 422000 8440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29549e+03 7.15771e+03 3.16169e+01 5.52074e+00 -5.83546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88139e+04 -1.21905e+04 -7.88687e+04 2.09542e+04 -5.79145e+04 Temperature Pressure (bar) Constr. rmsd 3.21556e+02 2.08459e+01 2.17326e-04 DD step 422999 load imb.: force 41.5% Step Time Lambda 423000 8460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49329e+03 6.96134e+03 1.86717e+01 4.12017e+00 -5.79391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81851e+04 -1.21195e+04 -7.77663e+04 2.08290e+04 -5.69373e+04 Temperature Pressure (bar) Constr. rmsd 3.19635e+02 -1.27557e+02 2.10097e-04 DD step 423999 load imb.: force 38.2% Step Time Lambda 424000 8480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23358e+03 7.11166e+03 2.91124e+01 3.83932e+00 -5.82340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83433e+04 -1.20571e+04 -7.82562e+04 2.10667e+04 -5.71895e+04 Temperature Pressure (bar) Constr. rmsd 3.23282e+02 -9.27243e+01 1.90096e-04 DD step 424999 load imb.: force 43.5% Step Time Lambda 425000 8500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46670e+03 6.94113e+03 4.92283e+01 5.30758e+00 -5.86160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85206e+04 -1.21162e+04 -7.87905e+04 2.11540e+04 -5.76365e+04 Temperature Pressure (bar) Constr. rmsd 3.24622e+02 -9.05826e+01 1.78515e-04 DD step 425999 load imb.: force 44.9% Step Time Lambda 426000 8520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17317e+03 6.98512e+03 5.14843e+01 4.02770e+00 -5.84076e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84464e+04 -1.21029e+04 -7.87430e+04 2.08412e+04 -5.79018e+04 Temperature Pressure (bar) Constr. rmsd 3.19822e+02 -3.13433e+01 2.12669e-04 DD step 426999 load imb.: force 43.2% Step Time Lambda 427000 8540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22957e+03 6.90879e+03 3.26495e+01 3.97842e+00 -5.76459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83110e+04 -1.19191e+04 -7.77010e+04 2.07275e+04 -5.69734e+04 Temperature Pressure (bar) Constr. rmsd 3.18078e+02 1.27362e+01 1.80027e-04 DD step 427999 load imb.: force 40.3% Step Time Lambda 428000 8560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36607e+03 6.87114e+03 3.26865e+01 3.59889e+00 -5.82590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83314e+04 -1.21077e+04 -7.84246e+04 2.10345e+04 -5.73901e+04 Temperature Pressure (bar) Constr. rmsd 3.22789e+02 2.76541e+01 1.85953e-04 DD step 428999 load imb.: force 45.5% Step Time Lambda 429000 8580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45493e+03 6.94501e+03 3.44669e+01 1.78461e+00 -5.84370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79991e+04 -1.20755e+04 -7.80755e+04 2.06695e+04 -5.74060e+04 Temperature Pressure (bar) Constr. rmsd 3.17187e+02 -1.46788e+01 1.89186e-04 DD step 429999 load imb.: force 40.0% Step Time Lambda 430000 8600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32914e+03 6.85624e+03 3.95162e+01 7.32812e+00 -5.83186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77141e+04 -1.20711e+04 -7.78715e+04 2.06847e+04 -5.71868e+04 Temperature Pressure (bar) Constr. rmsd 3.17420e+02 7.40582e+00 1.93520e-04 DD step 430999 load imb.: force 39.5% Step Time Lambda 431000 8620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40507e+03 6.87671e+03 4.08604e+01 3.11842e+00 -5.82862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82146e+04 -1.20443e+04 -7.82194e+04 2.11026e+04 -5.71168e+04 Temperature Pressure (bar) Constr. rmsd 3.23833e+02 3.23945e+01 1.92020e-04 DD step 431999 load imb.: force 45.9% Step Time Lambda 432000 8640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27842e+03 6.95217e+03 4.58725e+01 4.85104e+00 -5.79860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86090e+04 -1.21331e+04 -7.84468e+04 2.09294e+04 -5.75174e+04 Temperature Pressure (bar) Constr. rmsd 3.21176e+02 2.33994e+01 1.92742e-04 DD step 432999 load imb.: force 40.1% Step Time Lambda 433000 8660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39390e+03 6.85918e+03 2.32835e+01 7.64047e+00 -5.82116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82915e+04 -1.20680e+04 -7.82870e+04 2.09096e+04 -5.73774e+04 Temperature Pressure (bar) Constr. rmsd 3.20871e+02 -9.88781e+01 2.04485e-04 DD step 433999 load imb.: force 44.3% Step Time Lambda 434000 8680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36066e+03 7.00490e+03 2.42525e+01 1.11766e+01 -5.81447e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85426e+04 -1.20945e+04 -7.83808e+04 2.11232e+04 -5.72576e+04 Temperature Pressure (bar) Constr. rmsd 3.24149e+02 -7.08278e+01 1.99548e-04 DD step 434999 load imb.: force 41.8% Step Time Lambda 435000 8700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40226e+03 6.85808e+03 4.35086e+01 5.45472e+00 -5.81418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84739e+04 -1.20067e+04 -7.83131e+04 2.08578e+04 -5.74553e+04 Temperature Pressure (bar) Constr. rmsd 3.20077e+02 -1.02090e+02 1.84904e-04 DD step 435999 load imb.: force 45.6% Step Time Lambda 436000 8720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48368e+03 7.10137e+03 2.53405e+01 4.11251e+00 -5.85469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86079e+04 -1.22697e+04 -7.88100e+04 2.12329e+04 -5.75772e+04 Temperature Pressure (bar) Constr. rmsd 3.25832e+02 4.40593e+01 2.03212e-04 DD step 436999 load imb.: force 42.7% Step Time Lambda 437000 8740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44773e+03 6.94898e+03 3.11479e+01 3.20371e+00 -5.83907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84115e+04 -1.21005e+04 -7.84716e+04 2.08199e+04 -5.76518e+04 Temperature Pressure (bar) Constr. rmsd 3.19495e+02 -2.24310e+01 1.86442e-04 DD step 437999 load imb.: force 40.7% Step Time Lambda 438000 8760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34528e+03 6.89481e+03 2.51454e+01 2.95595e+00 -5.86291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80866e+04 -1.19628e+04 -7.84104e+04 2.05607e+04 -5.78496e+04 Temperature Pressure (bar) Constr. rmsd 3.15518e+02 -4.69381e+01 1.95798e-04 DD step 438999 load imb.: force 42.9% Step Time Lambda 439000 8780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30726e+03 7.12985e+03 3.47995e+01 3.54511e+00 -5.80590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85242e+04 -1.19644e+04 -7.80721e+04 2.06414e+04 -5.74307e+04 Temperature Pressure (bar) Constr. rmsd 3.16757e+02 -8.22396e+01 1.95518e-04 DD step 439999 load imb.: force 43.3% Step Time Lambda 440000 8800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36183e+03 6.77459e+03 3.12258e+01 6.08133e+00 -5.78748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80199e+04 -1.20234e+04 -7.77445e+04 2.10594e+04 -5.66851e+04 Temperature Pressure (bar) Constr. rmsd 3.23171e+02 -1.04573e+01 1.99110e-04 DD step 440999 load imb.: force 40.8% Step Time Lambda 441000 8820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49381e+03 6.90799e+03 3.67623e+01 9.17529e+00 -5.82913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86742e+04 -1.21006e+04 -7.86183e+04 2.11603e+04 -5.74580e+04 Temperature Pressure (bar) Constr. rmsd 3.24720e+02 6.60475e+01 2.05224e-04 DD step 441999 load imb.: force 39.1% Step Time Lambda 442000 8840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43107e+03 6.99369e+03 2.67564e+01 5.85912e+00 -5.85879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83890e+04 -1.21448e+04 -7.86644e+04 2.08272e+04 -5.78371e+04 Temperature Pressure (bar) Constr. rmsd 3.19608e+02 5.58040e+01 1.98613e-04 DD step 442999 load imb.: force 41.2% Step Time Lambda 443000 8860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35551e+03 6.99375e+03 2.24455e+01 7.16986e+00 -5.82061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80408e+04 -1.19649e+04 -7.78329e+04 2.06774e+04 -5.71555e+04 Temperature Pressure (bar) Constr. rmsd 3.17308e+02 1.83280e+01 1.84014e-04 DD step 443999 load imb.: force 39.2% Step Time Lambda 444000 8880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43940e+03 6.99711e+03 2.95409e+01 3.80849e+00 -5.82987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85939e+04 -1.21052e+04 -7.85280e+04 2.09273e+04 -5.76007e+04 Temperature Pressure (bar) Constr. rmsd 3.21143e+02 2.36506e+01 1.93343e-04 DD step 444999 load imb.: force 41.4% Step Time Lambda 445000 8900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46237e+03 6.81560e+03 1.92532e+01 7.65700e+00 -5.86046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80452e+04 -1.19729e+04 -7.83178e+04 2.07827e+04 -5.75351e+04 Temperature Pressure (bar) Constr. rmsd 3.18925e+02 1.01338e+02 1.93475e-04 DD step 445999 load imb.: force 40.8% Step Time Lambda 446000 8920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41240e+03 7.10718e+03 2.99071e+01 4.73012e+00 -5.82663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77435e+04 -1.21304e+04 -7.75860e+04 2.05703e+04 -5.70157e+04 Temperature Pressure (bar) Constr. rmsd 3.15665e+02 -1.10862e+01 1.80920e-04 DD step 446999 load imb.: force 39.3% Step Time Lambda 447000 8940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43075e+03 6.92437e+03 4.50725e+01 4.25937e+00 -5.83483e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79920e+04 -1.20184e+04 -7.79543e+04 2.12466e+04 -5.67076e+04 Temperature Pressure (bar) Constr. rmsd 3.26044e+02 -1.06702e+02 1.91385e-04 DD step 447999 load imb.: force 43.0% Step Time Lambda 448000 8960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36066e+03 7.06691e+03 3.44510e+01 4.81760e+00 -5.81040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82590e+04 -1.20313e+04 -7.79275e+04 2.07804e+04 -5.71471e+04 Temperature Pressure (bar) Constr. rmsd 3.18889e+02 1.31168e+01 2.03445e-04 DD step 448999 load imb.: force 43.7% Step Time Lambda 449000 8980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47927e+03 6.96569e+03 3.15026e+01 4.11094e+00 -5.80995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82555e+04 -1.21491e+04 -7.80235e+04 2.09365e+04 -5.70870e+04 Temperature Pressure (bar) Constr. rmsd 3.21284e+02 -3.77768e+01 2.14522e-04 DD step 449999 load imb.: force 43.5% Step Time Lambda 450000 9000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54862e+03 7.03271e+03 2.20942e+01 4.08060e+00 -5.83826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86688e+04 -1.20353e+04 -7.84792e+04 2.08772e+04 -5.76020e+04 Temperature Pressure (bar) Constr. rmsd 3.20374e+02 -1.09545e+02 2.05531e-04 DD step 450999 load imb.: force 42.9% Step Time Lambda 451000 9020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48458e+03 6.94776e+03 4.03634e+01 5.63888e+00 -5.77188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83235e+04 -1.20811e+04 -7.76451e+04 2.06719e+04 -5.69731e+04 Temperature Pressure (bar) Constr. rmsd 3.17225e+02 1.78043e+01 1.89626e-04 DD step 451999 load imb.: force 43.5% Step Time Lambda 452000 9040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40736e+03 7.06418e+03 3.34388e+01 7.84290e+00 -5.80132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83892e+04 -1.21383e+04 -7.80278e+04 2.11307e+04 -5.68971e+04 Temperature Pressure (bar) Constr. rmsd 3.24264e+02 3.59801e+01 2.17432e-04 DD step 452999 load imb.: force 46.0% Step Time Lambda 453000 9060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45692e+03 6.92918e+03 3.56454e+01 5.80914e+00 -5.83151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83369e+04 -1.21608e+04 -7.83852e+04 2.11273e+04 -5.72579e+04 Temperature Pressure (bar) Constr. rmsd 3.24213e+02 2.12043e+01 1.94379e-04 DD step 453999 load imb.: force 50.1% Step Time Lambda 454000 9080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47476e+03 6.80510e+03 2.15951e+01 4.96959e+00 -5.77275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.75792e+04 -1.19514e+04 -7.69517e+04 2.07606e+04 -5.61911e+04 Temperature Pressure (bar) Constr. rmsd 3.18585e+02 3.67754e+01 1.84996e-04 DD step 454999 load imb.: force 42.7% Step Time Lambda 455000 9100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33724e+03 7.05543e+03 2.33710e+01 4.70162e+00 -5.78331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82715e+04 -1.21272e+04 -7.78109e+04 2.05195e+04 -5.72914e+04 Temperature Pressure (bar) Constr. rmsd 3.14886e+02 -6.55011e+01 1.92639e-04 DD step 455999 load imb.: force 41.2% Step Time Lambda 456000 9120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47844e+03 7.08340e+03 3.79163e+01 4.68895e+00 -5.79082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85480e+04 -1.21835e+04 -7.80352e+04 2.07935e+04 -5.72417e+04 Temperature Pressure (bar) Constr. rmsd 3.19090e+02 1.75180e+01 1.74342e-04 DD step 456999 load imb.: force 40.5% Step Time Lambda 457000 9140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54568e+03 7.02048e+03 2.04063e+01 2.68369e+00 -5.82598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82323e+04 -1.21104e+04 -7.80132e+04 2.07707e+04 -5.72425e+04 Temperature Pressure (bar) Constr. rmsd 3.18741e+02 3.30281e+01 1.87391e-04 DD step 457999 load imb.: force 40.2% Step Time Lambda 458000 9160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.72183e+03 7.05768e+03 3.60955e+01 4.15214e+00 -5.80751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83924e+04 -1.21588e+04 -7.78066e+04 2.10109e+04 -5.67957e+04 Temperature Pressure (bar) Constr. rmsd 3.22427e+02 -1.81693e+02 1.90791e-04 DD step 458999 load imb.: force 38.7% Step Time Lambda 459000 9180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43044e+03 6.90199e+03 2.04068e+01 3.17514e+00 -5.87535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81213e+04 -1.20169e+04 -7.85357e+04 2.02521e+04 -5.82836e+04 Temperature Pressure (bar) Constr. rmsd 3.10782e+02 -5.61236e+01 1.86409e-04 DD step 459999 load imb.: force 41.9% Step Time Lambda 460000 9200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32099e+03 7.12330e+03 3.87584e+01 7.06974e+00 -5.85010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81576e+04 -1.21451e+04 -7.83136e+04 2.10080e+04 -5.73056e+04 Temperature Pressure (bar) Constr. rmsd 3.22382e+02 -6.93419e+01 1.81775e-04 DD step 460999 load imb.: force 40.8% Step Time Lambda 461000 9220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28462e+03 7.05513e+03 1.66553e+01 1.78497e+00 -5.82455e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80911e+04 -1.19602e+04 -7.79386e+04 2.10632e+04 -5.68754e+04 Temperature Pressure (bar) Constr. rmsd 3.23228e+02 -2.91052e+01 1.97545e-04 DD step 461999 load imb.: force 44.3% Step Time Lambda 462000 9240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31321e+03 7.13434e+03 3.57896e+01 1.22377e+00 -5.76949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89383e+04 -1.20991e+04 -7.82477e+04 2.08208e+04 -5.74269e+04 Temperature Pressure (bar) Constr. rmsd 3.19509e+02 1.20509e+02 1.93620e-04 DD step 462999 load imb.: force 43.9% Step Time Lambda 463000 9260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29863e+03 6.98427e+03 3.29473e+01 1.88712e+00 -5.78497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83189e+04 -1.19043e+04 -7.77551e+04 2.10742e+04 -5.66809e+04 Temperature Pressure (bar) Constr. rmsd 3.23398e+02 -3.66332e+01 1.89439e-04 DD step 463999 load imb.: force 42.8% Step Time Lambda 464000 9280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34160e+03 7.00606e+03 2.28942e+01 6.26759e+00 -5.82784e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80922e+04 -1.19756e+04 -7.79694e+04 2.04804e+04 -5.74890e+04 Temperature Pressure (bar) Constr. rmsd 3.14286e+02 6.65580e+00 1.82057e-04 DD step 464999 load imb.: force 39.6% Step Time Lambda 465000 9300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52675e+03 6.79968e+03 4.12435e+01 7.04982e-01 -5.77030e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80907e+04 -1.20291e+04 -7.74544e+04 2.13561e+04 -5.60983e+04 Temperature Pressure (bar) Constr. rmsd 3.27723e+02 5.46168e+01 2.08649e-04 DD step 465999 load imb.: force 39.2% Step Time Lambda 466000 9320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34188e+03 6.84419e+03 3.78157e+01 3.03013e+00 -5.79670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78000e+04 -1.20267e+04 -7.75668e+04 2.11915e+04 -5.63752e+04 Temperature Pressure (bar) Constr. rmsd 3.25198e+02 -6.06377e+01 2.00640e-04 DD step 466999 load imb.: force 42.3% Step Time Lambda 467000 9340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58974e+03 6.97033e+03 7.02717e+01 3.64611e+00 -5.79254e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86879e+04 -1.21238e+04 -7.81031e+04 2.09543e+04 -5.71488e+04 Temperature Pressure (bar) Constr. rmsd 3.21558e+02 -1.18024e+02 2.01156e-04 DD step 467999 load imb.: force 42.8% Step Time Lambda 468000 9360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38644e+03 6.95594e+03 2.44947e+01 6.30780e+00 -5.81948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82240e+04 -1.20526e+04 -7.80982e+04 2.05062e+04 -5.75920e+04 Temperature Pressure (bar) Constr. rmsd 3.14681e+02 -4.06276e+01 1.97207e-04 DD step 468999 load imb.: force 43.4% Step Time Lambda 469000 9380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39885e+03 7.08061e+03 3.55722e+01 4.54023e+00 -5.85849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83382e+04 -1.20867e+04 -7.84902e+04 2.10013e+04 -5.74889e+04 Temperature Pressure (bar) Constr. rmsd 3.22279e+02 -2.77831e+01 1.91782e-04 DD step 469999 load imb.: force 42.3% Step Time Lambda 470000 9400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40833e+03 7.05312e+03 3.94684e+01 1.01437e+01 -5.80610e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82109e+04 -1.21863e+04 -7.79472e+04 2.08415e+04 -5.71057e+04 Temperature Pressure (bar) Constr. rmsd 3.19827e+02 1.38670e+02 1.88713e-04 DD step 470999 load imb.: force 39.3% Step Time Lambda 471000 9420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42736e+03 6.95458e+03 2.40292e+01 1.52698e+00 -5.83911e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85126e+04 -1.22193e+04 -7.87155e+04 2.06075e+04 -5.81080e+04 Temperature Pressure (bar) Constr. rmsd 3.16236e+02 6.73262e+01 1.90351e-04 DD step 471999 load imb.: force 37.8% Step Time Lambda 472000 9440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49262e+03 7.03649e+03 2.68179e+01 2.97961e+00 -5.75355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85155e+04 -1.21110e+04 -7.76031e+04 2.10352e+04 -5.65679e+04 Temperature Pressure (bar) Constr. rmsd 3.22800e+02 5.55834e+01 1.93153e-04 DD step 472999 load imb.: force 42.9% Step Time Lambda 473000 9460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40493e+03 6.92359e+03 4.87576e+01 4.76064e+00 -5.83230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80559e+04 -1.22543e+04 -7.82512e+04 2.11421e+04 -5.71091e+04 Temperature Pressure (bar) Constr. rmsd 3.24440e+02 1.62877e+01 1.87284e-04 DD step 473999 load imb.: force 42.9% Step Time Lambda 474000 9480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55471e+03 6.99235e+03 2.75540e+01 3.28021e+00 -5.81735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88416e+04 -1.22283e+04 -7.86655e+04 2.05372e+04 -5.81282e+04 Temperature Pressure (bar) Constr. rmsd 3.15157e+02 1.35052e+02 1.85719e-04 DD step 474999 load imb.: force 39.2% Step Time Lambda 475000 9500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34269e+03 6.93293e+03 4.07553e+01 9.79466e+00 -5.81032e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82200e+04 -1.20983e+04 -7.80954e+04 2.04824e+04 -5.76130e+04 Temperature Pressure (bar) Constr. rmsd 3.14316e+02 -5.21822e+01 1.84178e-04 DD step 475999 load imb.: force 42.0% Step Time Lambda 476000 9520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60092e+03 6.87945e+03 2.94625e+01 1.10644e+01 -5.78992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82947e+04 -1.19990e+04 -7.76720e+04 2.07283e+04 -5.69437e+04 Temperature Pressure (bar) Constr. rmsd 3.18089e+02 1.48476e+02 1.91029e-04 DD step 476999 load imb.: force 38.2% Step Time Lambda 477000 9540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51837e+03 6.93045e+03 4.81293e+01 2.89708e+00 -5.83733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79389e+04 -1.20817e+04 -7.78941e+04 2.08549e+04 -5.70392e+04 Temperature Pressure (bar) Constr. rmsd 3.20032e+02 -1.86517e+01 2.07908e-04 DD step 477999 load imb.: force 39.2% Step Time Lambda 478000 9560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40923e+03 6.82053e+03 3.71532e+01 6.69130e+00 -5.81615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82710e+04 -1.21035e+04 -7.82623e+04 2.06013e+04 -5.76611e+04 Temperature Pressure (bar) Constr. rmsd 3.16140e+02 -9.02255e+01 1.97807e-04 DD step 478999 load imb.: force 39.8% Step Time Lambda 479000 9580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37700e+03 7.04990e+03 3.81594e+01 2.68970e+00 -5.81572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81784e+04 -1.21193e+04 -7.79872e+04 2.08218e+04 -5.71654e+04 Temperature Pressure (bar) Constr. rmsd 3.19524e+02 -3.08807e+01 1.84835e-04 DD step 479999 load imb.: force 40.4% Step Time Lambda 480000 9600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41373e+03 6.93562e+03 4.83547e+01 4.65557e+00 -5.82523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82129e+04 -1.21396e+04 -7.82024e+04 2.12219e+04 -5.69805e+04 Temperature Pressure (bar) Constr. rmsd 3.25664e+02 7.90182e+00 1.90807e-04 DD step 480999 load imb.: force 44.0% Step Time Lambda 481000 9620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28092e+03 7.00261e+03 4.14538e+01 2.27391e+00 -5.83332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81778e+04 -1.20063e+04 -7.81900e+04 2.05394e+04 -5.76506e+04 Temperature Pressure (bar) Constr. rmsd 3.15191e+02 1.02652e+02 1.91288e-04 DD step 481999 load imb.: force 38.4% Step Time Lambda 482000 9640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39840e+03 7.03321e+03 5.25751e+01 4.55973e+00 -5.80222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82948e+04 -1.20528e+04 -7.78811e+04 2.10840e+04 -5.67970e+04 Temperature Pressure (bar) Constr. rmsd 3.23549e+02 -9.58813e+01 2.08654e-04 DD step 482999 load imb.: force 47.2% Step Time Lambda 483000 9660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57070e+03 6.95587e+03 3.43069e+01 3.33573e+00 -5.85096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84110e+04 -1.22129e+04 -7.85692e+04 2.11544e+04 -5.74148e+04 Temperature Pressure (bar) Constr. rmsd 3.24628e+02 6.54567e+01 1.97482e-04 DD step 483999 load imb.: force 47.3% Step Time Lambda 484000 9680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38778e+03 7.19549e+03 3.96213e+01 1.87185e+00 -5.85615e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85454e+04 -1.20826e+04 -7.85648e+04 2.10955e+04 -5.74692e+04 Temperature Pressure (bar) Constr. rmsd 3.23725e+02 -3.77016e+01 2.05557e-04 DD step 484999 load imb.: force 43.4% Step Time Lambda 485000 9700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46062e+03 6.97238e+03 3.16162e+01 3.22457e+00 -5.82186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84769e+04 -1.21375e+04 -7.83652e+04 2.09361e+04 -5.74291e+04 Temperature Pressure (bar) Constr. rmsd 3.21279e+02 -1.90975e+01 2.10343e-04 DD step 485999 load imb.: force 39.5% Step Time Lambda 486000 9720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38364e+03 6.95938e+03 4.43351e+01 7.77417e+00 -5.79566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82216e+04 -1.19863e+04 -7.77694e+04 2.04452e+04 -5.73242e+04 Temperature Pressure (bar) Constr. rmsd 3.13745e+02 -3.34472e+01 1.95536e-04 DD step 486999 load imb.: force 42.2% Step Time Lambda 487000 9740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34286e+03 7.01398e+03 5.11716e+01 5.90405e+00 -5.81627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85642e+04 -1.20918e+04 -7.84048e+04 2.07319e+04 -5.76730e+04 Temperature Pressure (bar) Constr. rmsd 3.18144e+02 -2.27867e+01 2.07767e-04 DD step 487999 load imb.: force 42.6% Step Time Lambda 488000 9760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35974e+03 7.13203e+03 2.84347e+01 3.51209e+00 -5.83261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86438e+04 -1.23362e+04 -7.87823e+04 2.08203e+04 -5.79620e+04 Temperature Pressure (bar) Constr. rmsd 3.19501e+02 -3.97736e+01 1.87498e-04 DD step 488999 load imb.: force 46.4% Step Time Lambda 489000 9780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41128e+03 7.16314e+03 4.62867e+01 1.75006e+00 -5.83755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88750e+04 -1.22191e+04 -7.88471e+04 2.10297e+04 -5.78174e+04 Temperature Pressure (bar) Constr. rmsd 3.22715e+02 9.65772e+01 1.97110e-04 DD step 489999 load imb.: force 43.2% Step Time Lambda 490000 9800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42727e+03 6.87533e+03 2.97662e+01 5.49397e+00 -5.85208e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81707e+04 -1.21560e+04 -7.85097e+04 2.08657e+04 -5.76439e+04 Temperature Pressure (bar) Constr. rmsd 3.20198e+02 -4.20122e+01 2.01283e-04 DD step 490999 load imb.: force 38.9% Step Time Lambda 491000 9820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27206e+03 7.12001e+03 4.70873e+01 9.10884e+00 -5.83581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86080e+04 -1.22781e+04 -7.87959e+04 2.10092e+04 -5.77867e+04 Temperature Pressure (bar) Constr. rmsd 3.22401e+02 3.40725e+01 2.03730e-04 DD step 491999 load imb.: force 40.3% Step Time Lambda 492000 9840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46105e+03 6.92384e+03 3.82214e+01 1.09239e+01 -5.82328e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82475e+04 -1.22100e+04 -7.82562e+04 2.06045e+04 -5.76517e+04 Temperature Pressure (bar) Constr. rmsd 3.16190e+02 8.05628e+01 1.85151e-04 DD step 492999 load imb.: force 42.4% Step Time Lambda 493000 9860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41761e+03 6.84362e+03 4.03423e+01 6.03231e+00 -5.84271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81596e+04 -1.20839e+04 -7.83630e+04 2.09216e+04 -5.74414e+04 Temperature Pressure (bar) Constr. rmsd 3.21056e+02 1.11358e+02 1.85293e-04 DD step 493999 load imb.: force 43.0% Step Time Lambda 494000 9880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50508e+03 7.01165e+03 3.15148e+01 3.57600e+00 -5.84791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85909e+04 -1.21292e+04 -7.86473e+04 2.10023e+04 -5.76450e+04 Temperature Pressure (bar) Constr. rmsd 3.22295e+02 -9.63619e+01 1.91937e-04 DD step 494999 load imb.: force 42.4% Step Time Lambda 495000 9900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50915e+03 6.99618e+03 3.33510e+01 2.26568e+00 -5.82789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82506e+04 -1.20934e+04 -7.80820e+04 2.08675e+04 -5.72145e+04 Temperature Pressure (bar) Constr. rmsd 3.20225e+02 -6.43850e+01 1.97023e-04 DD step 495999 load imb.: force 40.5% Step Time Lambda 496000 9920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39103e+03 6.94581e+03 5.19702e+01 5.51144e+00 -5.79301e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84473e+04 -1.20212e+04 -7.80042e+04 2.08017e+04 -5.72025e+04 Temperature Pressure (bar) Constr. rmsd 3.19216e+02 1.05716e+02 1.79646e-04 DD step 496999 load imb.: force 42.2% Step Time Lambda 497000 9940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33735e+03 7.03162e+03 3.41391e+01 4.55129e+00 -5.81643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86839e+04 -1.21833e+04 -7.86239e+04 2.13045e+04 -5.73194e+04 Temperature Pressure (bar) Constr. rmsd 3.26931e+02 7.76394e+01 2.01037e-04 DD step 497999 load imb.: force 42.6% Step Time Lambda 498000 9960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37091e+03 6.91647e+03 3.78195e+01 4.28420e+00 -5.80695e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76585e+04 -1.18791e+04 -7.72777e+04 2.07799e+04 -5.64978e+04 Temperature Pressure (bar) Constr. rmsd 3.18881e+02 -5.13895e+01 1.78799e-04 DD step 498999 load imb.: force 44.1% Step Time Lambda 499000 9980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41836e+03 6.96518e+03 4.47140e+01 9.55321e+00 -5.81303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83172e+04 -1.20793e+04 -7.80890e+04 2.02126e+04 -5.78764e+04 Temperature Pressure (bar) Constr. rmsd 3.10176e+02 8.36300e+01 1.78684e-04 DD step 499999 load imb.: force 42.9% Step Time Lambda 500000 10000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66491e+03 7.05986e+03 3.92622e+01 5.80223e+00 -5.83934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87278e+04 -1.22261e+04 -7.85774e+04 2.05330e+04 -5.80445e+04 Temperature Pressure (bar) Constr. rmsd 3.15092e+02 -2.64693e+00 1.94459e-04 DD step 500999 load imb.: force 42.0% Step Time Lambda 501000 10020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42131e+03 6.89346e+03 7.41862e+01 3.73971e+00 -5.79337e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80068e+04 -1.20328e+04 -7.75806e+04 2.06799e+04 -5.69007e+04 Temperature Pressure (bar) Constr. rmsd 3.17347e+02 1.35521e+01 2.06448e-04 DD step 501999 load imb.: force 45.1% Step Time Lambda 502000 10040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42625e+03 7.08934e+03 3.72036e+01 7.31262e+00 -5.82795e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80898e+04 -1.21946e+04 -7.80038e+04 2.07923e+04 -5.72115e+04 Temperature Pressure (bar) Constr. rmsd 3.19071e+02 -1.14415e+02 1.88745e-04 DD step 502999 load imb.: force 39.2% Step Time Lambda 503000 10060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40370e+03 6.97889e+03 3.21468e+01 7.81518e+00 -5.80204e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83161e+04 -1.21795e+04 -7.80935e+04 2.09653e+04 -5.71282e+04 Temperature Pressure (bar) Constr. rmsd 3.21726e+02 -2.05607e+01 2.10164e-04 DD step 503999 load imb.: force 42.4% Step Time Lambda 504000 10080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35278e+03 7.15869e+03 2.43467e+01 7.14492e+00 -5.77878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87301e+04 -1.23861e+04 -7.83609e+04 2.05923e+04 -5.77686e+04 Temperature Pressure (bar) Constr. rmsd 3.16003e+02 5.87466e+00 1.97609e-04 DD step 504999 load imb.: force 41.7% Step Time Lambda 505000 10100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27334e+03 7.07610e+03 4.14891e+01 2.67141e+00 -5.86799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85169e+04 -1.19086e+04 -7.87118e+04 2.08437e+04 -5.78680e+04 Temperature Pressure (bar) Constr. rmsd 3.19861e+02 9.37010e+01 1.80702e-04 DD step 505999 load imb.: force 44.3% Step Time Lambda 506000 10120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60672e+03 6.90311e+03 5.03659e+01 8.29553e+00 -5.80664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80688e+04 -1.20197e+04 -7.75864e+04 2.09168e+04 -5.66696e+04 Temperature Pressure (bar) Constr. rmsd 3.20983e+02 -8.56150e+01 1.88151e-04 DD step 506999 load imb.: force 40.5% Step Time Lambda 507000 10140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50046e+03 6.79990e+03 3.72271e+01 5.69722e+00 -5.81347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80352e+04 -1.19815e+04 -7.78080e+04 2.12242e+04 -5.65838e+04 Temperature Pressure (bar) Constr. rmsd 3.25700e+02 1.69058e+02 1.93476e-04 DD step 507999 load imb.: force 44.3% Step Time Lambda 508000 10160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34162e+03 7.04329e+03 2.93710e+01 5.64868e+00 -5.80746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83852e+04 -1.21243e+04 -7.81642e+04 2.07372e+04 -5.74270e+04 Temperature Pressure (bar) Constr. rmsd 3.18226e+02 -2.11098e+00 1.89931e-04 DD step 508999 load imb.: force 42.0% Step Time Lambda 509000 10180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38440e+03 6.95763e+03 3.45292e+01 6.36383e+00 -5.85663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82531e+04 -1.20280e+04 -7.84646e+04 2.07838e+04 -5.76808e+04 Temperature Pressure (bar) Constr. rmsd 3.18941e+02 -9.25437e+01 2.28819e-04 DD step 509999 load imb.: force 41.4% Step Time Lambda 510000 10200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28016e+03 6.98005e+03 3.96532e+01 1.80275e+00 -5.79118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85322e+04 -1.19636e+04 -7.81060e+04 2.13649e+04 -5.67411e+04 Temperature Pressure (bar) Constr. rmsd 3.27859e+02 -9.60380e+01 2.17864e-04 DD step 510999 load imb.: force 42.5% Step Time Lambda 511000 10220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29513e+03 6.87392e+03 3.06948e+01 1.11259e+01 -5.79901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83661e+04 -1.19170e+04 -7.80623e+04 2.08567e+04 -5.72056e+04 Temperature Pressure (bar) Constr. rmsd 3.20060e+02 7.73606e+01 1.93812e-04 DD step 511999 load imb.: force 41.9% Step Time Lambda 512000 10240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50493e+03 6.82697e+03 2.96232e+01 3.84275e+00 -5.81867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83306e+04 -1.22868e+04 -7.84388e+04 2.08369e+04 -5.76019e+04 Temperature Pressure (bar) Constr. rmsd 3.19756e+02 -5.70607e+01 1.81272e-04 DD step 512999 load imb.: force 40.5% Step Time Lambda 513000 10260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58539e+03 6.89801e+03 3.76740e+01 6.82984e+00 -5.84880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83403e+04 -1.20492e+04 -7.83496e+04 2.09345e+04 -5.74151e+04 Temperature Pressure (bar) Constr. rmsd 3.21253e+02 7.52517e+00 2.08896e-04 DD step 513999 load imb.: force 40.8% Step Time Lambda 514000 10280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24894e+03 6.92366e+03 2.36556e+01 2.60196e+00 -5.90382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82209e+04 -1.20815e+04 -7.91417e+04 2.11700e+04 -5.79717e+04 Temperature Pressure (bar) Constr. rmsd 3.24868e+02 -2.74148e+01 1.94996e-04 DD step 514999 load imb.: force 40.6% Step Time Lambda 515000 10300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49926e+03 6.77872e+03 3.43006e+01 7.35747e+00 -5.84250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77330e+04 -1.20268e+04 -7.78651e+04 2.09805e+04 -5.68846e+04 Temperature Pressure (bar) Constr. rmsd 3.21960e+02 5.59476e+01 1.95169e-04 DD step 515999 load imb.: force 43.0% Step Time Lambda 516000 10320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57897e+03 6.99759e+03 3.22873e+01 3.52991e+00 -5.83342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87761e+04 -1.23004e+04 -7.87984e+04 2.09912e+04 -5.78073e+04 Temperature Pressure (bar) Constr. rmsd 3.22123e+02 -2.58967e+01 2.18232e-04 Writing checkpoint, step 516030 at Wed Nov 26 12:00:34 2014 DD step 516999 load imb.: force 39.8% Step Time Lambda 517000 10340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41406e+03 7.04965e+03 3.67562e+01 6.11221e+00 -5.85054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83088e+04 -1.20431e+04 -7.83507e+04 2.07823e+04 -5.75684e+04 Temperature Pressure (bar) Constr. rmsd 3.18919e+02 7.24110e+00 1.78516e-04 DD step 517999 load imb.: force 41.2% Step Time Lambda 518000 10360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56172e+03 7.15829e+03 3.16907e+01 5.12901e+00 -5.84350e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86659e+04 -1.22164e+04 -7.85605e+04 2.09646e+04 -5.75959e+04 Temperature Pressure (bar) Constr. rmsd 3.21716e+02 2.89222e+01 2.09519e-04 DD step 518999 load imb.: force 43.6% Step Time Lambda 519000 10380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42622e+03 6.99756e+03 3.86340e+01 3.02625e+00 -5.84922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83236e+04 -1.21028e+04 -7.84531e+04 2.11507e+04 -5.73024e+04 Temperature Pressure (bar) Constr. rmsd 3.24572e+02 8.57287e+00 2.08444e-04 DD step 519999 load imb.: force 40.3% Step Time Lambda 520000 10400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47835e+03 6.97267e+03 4.17104e+01 6.52605e+00 -5.91313e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83556e+04 -1.21348e+04 -7.91224e+04 2.11064e+04 -5.80160e+04 Temperature Pressure (bar) Constr. rmsd 3.23891e+02 8.67603e+00 1.98552e-04 DD step 520999 load imb.: force 46.3% Step Time Lambda 521000 10420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50064e+03 7.17089e+03 2.46978e+01 6.29896e+00 -5.81708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82103e+04 -1.21357e+04 -7.78143e+04 2.09337e+04 -5.68806e+04 Temperature Pressure (bar) Constr. rmsd 3.21242e+02 4.17605e+01 1.90861e-04 DD step 521999 load imb.: force 42.9% Step Time Lambda 522000 10440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28052e+03 6.97023e+03 3.16931e+01 4.08789e+00 -5.85144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83736e+04 -1.19487e+04 -7.85501e+04 2.12689e+04 -5.72813e+04 Temperature Pressure (bar) Constr. rmsd 3.26385e+02 -7.88139e+00 2.18171e-04 DD step 522999 load imb.: force 42.0% Step Time Lambda 523000 10460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61667e+03 7.03591e+03 2.62895e+01 3.32507e+00 -5.82436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86007e+04 -1.21781e+04 -7.83401e+04 2.06279e+04 -5.77122e+04 Temperature Pressure (bar) Constr. rmsd 3.16549e+02 2.82376e+01 2.03757e-04 DD step 523999 load imb.: force 41.0% Step Time Lambda 524000 10480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45894e+03 7.00293e+03 3.82092e+01 2.72595e+00 -5.81555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83400e+04 -1.21157e+04 -7.81083e+04 2.08650e+04 -5.72434e+04 Temperature Pressure (bar) Constr. rmsd 3.20187e+02 -1.41385e+01 1.93379e-04 DD step 524999 load imb.: force 45.1% Step Time Lambda 525000 10500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43550e+03 7.10845e+03 2.90280e+01 3.34886e+00 -5.83953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83905e+04 -1.21697e+04 -7.83791e+04 2.06548e+04 -5.77243e+04 Temperature Pressure (bar) Constr. rmsd 3.16962e+02 -5.33455e+01 1.87160e-04 DD step 525999 load imb.: force 43.1% Step Time Lambda 526000 10520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47668e+03 7.02019e+03 2.97741e+01 3.45963e+00 -5.86991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84368e+04 -1.21012e+04 -7.87071e+04 2.10086e+04 -5.76984e+04 Temperature Pressure (bar) Constr. rmsd 3.22392e+02 -1.87725e+01 2.08588e-04 DD step 526999 load imb.: force 43.9% Step Time Lambda 527000 10540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20682e+03 6.87868e+03 3.02298e+01 3.01575e+00 -5.80823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84370e+04 -1.18221e+04 -7.82227e+04 2.06813e+04 -5.75414e+04 Temperature Pressure (bar) Constr. rmsd 3.17369e+02 -2.88751e+01 1.86631e-04 DD step 527999 load imb.: force 40.2% Step Time Lambda 528000 10560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36203e+03 6.89287e+03 2.74718e+01 1.01844e+01 -5.78307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84337e+04 -1.21364e+04 -7.81082e+04 2.06605e+04 -5.74477e+04 Temperature Pressure (bar) Constr. rmsd 3.17049e+02 2.32241e+01 1.83874e-04 DD step 528999 load imb.: force 45.7% Step Time Lambda 529000 10580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28745e+03 6.98015e+03 4.70789e+01 3.18142e+00 -5.85559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84222e+04 -1.21594e+04 -7.88197e+04 2.06094e+04 -5.82102e+04 Temperature Pressure (bar) Constr. rmsd 3.16266e+02 -8.92447e+01 1.94063e-04 DD step 529999 load imb.: force 41.2% Step Time Lambda 530000 10600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46884e+03 6.90658e+03 3.45468e+01 3.38255e+00 -5.84962e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81738e+04 -1.21473e+04 -7.84040e+04 2.12311e+04 -5.71729e+04 Temperature Pressure (bar) Constr. rmsd 3.25805e+02 3.77987e+01 2.11295e-04 DD step 530999 load imb.: force 42.8% Step Time Lambda 531000 10620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33376e+03 6.91956e+03 3.03993e+01 4.50144e+00 -5.86232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80711e+04 -1.21332e+04 -7.85393e+04 2.07767e+04 -5.77626e+04 Temperature Pressure (bar) Constr. rmsd 3.18833e+02 -9.36648e+01 2.03330e-04 DD step 531999 load imb.: force 46.0% Step Time Lambda 532000 10640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17051e+03 6.91341e+03 2.29073e+01 8.40357e+00 -5.84219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85824e+04 -1.20412e+04 -7.89302e+04 2.09663e+04 -5.79640e+04 Temperature Pressure (bar) Constr. rmsd 3.21741e+02 -2.15905e+01 1.85996e-04 DD step 532999 load imb.: force 40.6% Step Time Lambda 533000 10660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51578e+03 6.81518e+03 2.23861e+01 8.47714e+00 -5.84285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82739e+04 -1.19520e+04 -7.82926e+04 2.09159e+04 -5.73767e+04 Temperature Pressure (bar) Constr. rmsd 3.20969e+02 -2.12173e+01 1.93925e-04 DD step 533999 load imb.: force 40.5% Step Time Lambda 534000 10680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52118e+03 6.89678e+03 4.79860e+01 2.19604e+00 -5.84989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84490e+04 -1.20747e+04 -7.85545e+04 2.05232e+04 -5.80312e+04 Temperature Pressure (bar) Constr. rmsd 3.14943e+02 -7.27602e+01 1.90676e-04 DD step 534999 load imb.: force 41.6% Step Time Lambda 535000 10700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53692e+03 6.89459e+03 4.02298e+01 2.25585e+00 -5.84762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84513e+04 -1.21808e+04 -7.86344e+04 2.09981e+04 -5.76362e+04 Temperature Pressure (bar) Constr. rmsd 3.22230e+02 -5.66047e+00 2.15939e-04 DD step 535999 load imb.: force 43.4% Step Time Lambda 536000 10720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32436e+03 6.92401e+03 3.89632e+01 1.18178e+01 -5.83451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79507e+04 -1.20601e+04 -7.80568e+04 2.10675e+04 -5.69893e+04 Temperature Pressure (bar) Constr. rmsd 3.23295e+02 -5.54137e+01 1.79881e-04 DD step 536999 load imb.: force 41.5% Step Time Lambda 537000 10740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44795e+03 7.05649e+03 3.72616e+01 2.72246e+00 -5.85647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83044e+04 -1.20774e+04 -7.84022e+04 2.09132e+04 -5.74890e+04 Temperature Pressure (bar) Constr. rmsd 3.20927e+02 1.24634e+02 1.88565e-04 DD step 537999 load imb.: force 42.6% Step Time Lambda 538000 10760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35963e+03 6.93708e+03 2.49770e+01 9.05184e+00 -5.79902e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80673e+04 -1.20252e+04 -7.77519e+04 2.12085e+04 -5.65435e+04 Temperature Pressure (bar) Constr. rmsd 3.25458e+02 -8.42997e+01 1.83779e-04 DD step 538999 load imb.: force 42.4% Step Time Lambda 539000 10780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35971e+03 6.95984e+03 2.81545e+01 1.12207e+01 -5.84292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82391e+04 -1.21487e+04 -7.84581e+04 2.06356e+04 -5.78225e+04 Temperature Pressure (bar) Constr. rmsd 3.16667e+02 -5.61391e+01 1.90542e-04 DD step 539999 load imb.: force 40.0% Step Time Lambda 540000 10800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52924e+03 7.03795e+03 3.24528e+01 1.72126e+00 -5.80875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85434e+04 -1.23131e+04 -7.83426e+04 2.08395e+04 -5.75031e+04 Temperature Pressure (bar) Constr. rmsd 3.19797e+02 2.90172e+01 1.80152e-04 DD step 540999 load imb.: force 40.8% Step Time Lambda 541000 10820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31780e+03 6.81589e+03 3.60639e+01 6.14550e+00 -5.88527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82748e+04 -1.19117e+04 -7.88632e+04 2.07825e+04 -5.80807e+04 Temperature Pressure (bar) Constr. rmsd 3.18922e+02 1.33639e+02 1.82414e-04 DD step 541999 load imb.: force 39.6% Step Time Lambda 542000 10840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30562e+03 6.95716e+03 2.24813e+01 9.34420e+00 -5.81323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84998e+04 -1.20068e+04 -7.83443e+04 2.09896e+04 -5.73547e+04 Temperature Pressure (bar) Constr. rmsd 3.22099e+02 4.07056e+01 1.94105e-04 DD step 542999 load imb.: force 44.9% Step Time Lambda 543000 10860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33789e+03 6.82971e+03 1.99041e+01 5.19535e+00 -5.83334e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78430e+04 -1.19707e+04 -7.79544e+04 2.08520e+04 -5.71024e+04 Temperature Pressure (bar) Constr. rmsd 3.19988e+02 -6.32707e+00 1.85644e-04 DD step 543999 load imb.: force 41.8% Step Time Lambda 544000 10880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47405e+03 6.82987e+03 3.43296e+01 6.44362e+00 -5.83631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86071e+04 -1.20180e+04 -7.86435e+04 2.06766e+04 -5.79669e+04 Temperature Pressure (bar) Constr. rmsd 3.17296e+02 6.48453e+01 2.02248e-04 DD step 544999 load imb.: force 42.3% Step Time Lambda 545000 10900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45372e+03 6.95734e+03 2.68202e+01 7.82788e+00 -5.87233e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82979e+04 -1.19419e+04 -7.85173e+04 2.07672e+04 -5.77501e+04 Temperature Pressure (bar) Constr. rmsd 3.18686e+02 -4.36189e+01 1.93178e-04 DD step 545999 load imb.: force 44.6% Step Time Lambda 546000 10920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46154e+03 7.24833e+03 3.10757e+01 7.68750e-01 -5.82086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87792e+04 -1.21864e+04 -7.84326e+04 2.08969e+04 -5.75357e+04 Temperature Pressure (bar) Constr. rmsd 3.20677e+02 -2.42725e+01 2.04646e-04 DD step 546999 load imb.: force 45.4% Step Time Lambda 547000 10940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40253e+03 7.00109e+03 2.52523e+01 1.59091e+00 -5.76952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84942e+04 -1.20866e+04 -7.78455e+04 2.10064e+04 -5.68391e+04 Temperature Pressure (bar) Constr. rmsd 3.22357e+02 5.29622e+01 2.05731e-04 DD step 547999 load imb.: force 44.8% Step Time Lambda 548000 10960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44965e+03 7.00592e+03 3.24666e+01 5.61007e+00 -5.80808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87353e+04 -1.22104e+04 -7.85329e+04 2.09094e+04 -5.76234e+04 Temperature Pressure (bar) Constr. rmsd 3.20869e+02 -4.65481e+01 2.00146e-04 DD step 548999 load imb.: force 43.7% Step Time Lambda 549000 10980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43565e+03 6.88568e+03 3.57693e+01 4.63490e+00 -5.80612e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82828e+04 -1.21919e+04 -7.81742e+04 2.10242e+04 -5.71500e+04 Temperature Pressure (bar) Constr. rmsd 3.22630e+02 1.16925e+02 1.87275e-04 DD step 549999 load imb.: force 43.8% Step Time Lambda 550000 11000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40504e+03 6.94484e+03 3.85594e+01 4.77477e+00 -5.90926e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85135e+04 -1.21366e+04 -7.93494e+04 2.04410e+04 -5.89084e+04 Temperature Pressure (bar) Constr. rmsd 3.13681e+02 -1.14511e+01 1.89471e-04 DD step 550999 load imb.: force 44.5% Step Time Lambda 551000 11020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37916e+03 6.98591e+03 3.53728e+01 2.06822e+00 -5.80502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84795e+04 -1.22025e+04 -7.83298e+04 2.10869e+04 -5.72429e+04 Temperature Pressure (bar) Constr. rmsd 3.23593e+02 -5.42171e+01 2.10198e-04 DD step 551999 load imb.: force 42.1% Step Time Lambda 552000 11040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37326e+03 6.84646e+03 6.09443e+01 8.70010e+00 -5.85212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83780e+04 -1.20607e+04 -7.86705e+04 2.06706e+04 -5.79999e+04 Temperature Pressure (bar) Constr. rmsd 3.17205e+02 3.86548e+00 1.88149e-04 DD step 552999 load imb.: force 45.2% Step Time Lambda 553000 11060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32070e+03 6.98213e+03 3.51622e+01 2.01972e+00 -5.84165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84567e+04 -1.20738e+04 -7.86070e+04 2.06873e+04 -5.79197e+04 Temperature Pressure (bar) Constr. rmsd 3.17460e+02 8.36642e+01 2.00999e-04 DD step 553999 load imb.: force 40.2% Step Time Lambda 554000 11080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52892e+03 6.92390e+03 3.15217e+01 3.90317e+00 -5.84331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84014e+04 -1.21166e+04 -7.84629e+04 2.08018e+04 -5.76610e+04 Temperature Pressure (bar) Constr. rmsd 3.19218e+02 5.12522e+01 1.85043e-04 DD step 554999 load imb.: force 40.4% Step Time Lambda 555000 11100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35568e+03 6.97574e+03 3.68550e+01 1.15555e+00 -5.87394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83156e+04 -1.21399e+04 -7.88255e+04 2.11894e+04 -5.76361e+04 Temperature Pressure (bar) Constr. rmsd 3.25165e+02 3.34537e+01 1.98677e-04 DD step 555999 load imb.: force 45.9% Step Time Lambda 556000 11120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52456e+03 7.04319e+03 3.11764e+01 1.66344e+00 -5.81183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84997e+04 -1.22070e+04 -7.82243e+04 2.08200e+04 -5.74043e+04 Temperature Pressure (bar) Constr. rmsd 3.19497e+02 1.18352e+01 2.12944e-04 DD step 556999 load imb.: force 41.5% Step Time Lambda 557000 11140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22176e+03 6.87202e+03 5.00632e+01 3.84315e+00 -5.85971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81574e+04 -1.19622e+04 -7.85690e+04 2.05177e+04 -5.80513e+04 Temperature Pressure (bar) Constr. rmsd 3.14857e+02 1.54440e+01 1.87558e-04 DD step 557999 load imb.: force 40.7% Step Time Lambda 558000 11160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28984e+03 7.05647e+03 3.06441e+01 4.41593e+00 -5.83286e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88920e+04 -1.21062e+04 -7.89454e+04 2.08450e+04 -5.81003e+04 Temperature Pressure (bar) Constr. rmsd 3.19881e+02 1.51900e+02 1.94380e-04 DD step 558999 load imb.: force 40.8% Step Time Lambda 559000 11180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45863e+03 7.00947e+03 2.59942e+01 2.68897e+00 -5.82035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81984e+04 -1.20423e+04 -7.79475e+04 2.07842e+04 -5.71633e+04 Temperature Pressure (bar) Constr. rmsd 3.18948e+02 5.36429e+01 1.90170e-04 DD step 559999 load imb.: force 43.9% Step Time Lambda 560000 11200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51305e+03 6.79159e+03 3.14678e+01 5.18275e+00 -5.82884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85912e+04 -1.22303e+04 -7.87686e+04 2.10319e+04 -5.77367e+04 Temperature Pressure (bar) Constr. rmsd 3.22749e+02 -2.57012e+01 1.96372e-04 DD step 560999 load imb.: force 42.6% Step Time Lambda 561000 11220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48121e+03 7.03340e+03 4.09218e+01 6.15226e+00 -5.84063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82581e+04 -1.21946e+04 -7.82973e+04 2.10034e+04 -5.72939e+04 Temperature Pressure (bar) Constr. rmsd 3.22311e+02 -6.85734e+00 1.78182e-04 DD step 561999 load imb.: force 41.3% Step Time Lambda 562000 11240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53115e+03 6.96085e+03 2.29286e+01 8.20157e+00 -5.83831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84271e+04 -1.21276e+04 -7.84147e+04 2.01391e+04 -5.82756e+04 Temperature Pressure (bar) Constr. rmsd 3.09048e+02 8.44893e+00 2.03032e-04 DD step 562999 load imb.: force 41.5% Step Time Lambda 563000 11260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38773e+03 6.74885e+03 4.18877e+01 4.92948e+00 -5.76992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81969e+04 -1.20908e+04 -7.78035e+04 2.11827e+04 -5.66208e+04 Temperature Pressure (bar) Constr. rmsd 3.25063e+02 -8.44071e+01 1.90547e-04 DD step 563999 load imb.: force 41.3% Step Time Lambda 564000 11280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47223e+03 7.03716e+03 4.31104e+01 2.16522e+00 -5.86511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81156e+04 -1.21061e+04 -7.83180e+04 2.08477e+04 -5.74703e+04 Temperature Pressure (bar) Constr. rmsd 3.19922e+02 -2.96014e+01 1.89499e-04 DD step 564999 load imb.: force 41.4% Step Time Lambda 565000 11300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38090e+03 6.85426e+03 2.35677e+01 1.12463e+01 -5.83462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82205e+04 -1.20413e+04 -7.83380e+04 2.08184e+04 -5.75197e+04 Temperature Pressure (bar) Constr. rmsd 3.19472e+02 -9.04535e+01 1.92537e-04 DD step 565999 load imb.: force 44.6% Step Time Lambda 566000 11320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26029e+03 7.04052e+03 1.67706e+01 7.04256e+00 -5.83575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86222e+04 -1.20835e+04 -7.87384e+04 2.06894e+04 -5.80491e+04 Temperature Pressure (bar) Constr. rmsd 3.17492e+02 1.19314e+01 1.83418e-04 DD step 566999 load imb.: force 39.4% Step Time Lambda 567000 11340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40461e+03 6.97457e+03 4.30379e+01 1.60311e+00 -5.78472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87730e+04 -1.22144e+04 -7.84109e+04 2.10657e+04 -5.73452e+04 Temperature Pressure (bar) Constr. rmsd 3.23267e+02 3.69970e+01 1.92804e-04 DD step 567999 load imb.: force 42.1% Step Time Lambda 568000 11360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43210e+03 7.05157e+03 3.53526e+01 2.91782e+00 -5.79735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85080e+04 -1.21792e+04 -7.81386e+04 2.12812e+04 -5.68574e+04 Temperature Pressure (bar) Constr. rmsd 3.26575e+02 -2.52130e-01 1.99549e-04 DD step 568999 load imb.: force 43.1% Step Time Lambda 569000 11380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29852e+03 6.85986e+03 3.60255e+01 3.71042e+00 -5.81810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79979e+04 -1.20544e+04 -7.80352e+04 2.09258e+04 -5.71095e+04 Temperature Pressure (bar) Constr. rmsd 3.21120e+02 1.30518e+02 1.95435e-04 DD step 569999 load imb.: force 42.1% Step Time Lambda 570000 11400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34967e+03 6.88146e+03 3.70749e+01 5.68814e+00 -5.84774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83087e+04 -1.20241e+04 -7.85363e+04 2.10504e+04 -5.74858e+04 Temperature Pressure (bar) Constr. rmsd 3.23033e+02 -2.43349e+01 1.87357e-04 DD step 570999 load imb.: force 44.3% Step Time Lambda 571000 11420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38284e+03 7.15587e+03 4.04379e+01 1.15062e+01 -5.85798e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88719e+04 -1.21035e+04 -7.89646e+04 2.08274e+04 -5.81372e+04 Temperature Pressure (bar) Constr. rmsd 3.19610e+02 5.33356e+01 1.99331e-04 DD step 571999 load imb.: force 46.1% Step Time Lambda 572000 11440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31138e+03 7.02625e+03 2.21120e+01 2.62996e+00 -5.88914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86362e+04 -1.21577e+04 -7.93229e+04 2.11098e+04 -5.82131e+04 Temperature Pressure (bar) Constr. rmsd 3.23944e+02 1.69070e+01 2.03584e-04 DD step 572999 load imb.: force 42.7% Step Time Lambda 573000 11460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32084e+03 7.01727e+03 4.07915e+01 4.71999e+00 -5.83416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85373e+04 -1.20621e+04 -7.85574e+04 2.14142e+04 -5.71432e+04 Temperature Pressure (bar) Constr. rmsd 3.28616e+02 1.53182e+02 2.10074e-04 DD step 573999 load imb.: force 42.3% Step Time Lambda 574000 11480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50018e+03 7.01110e+03 4.90620e+01 6.19396e+00 -5.85682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82608e+04 -1.20330e+04 -7.82955e+04 2.13863e+04 -5.69092e+04 Temperature Pressure (bar) Constr. rmsd 3.28188e+02 2.79901e+01 2.01932e-04 DD step 574999 load imb.: force 45.2% Step Time Lambda 575000 11500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39660e+03 7.02398e+03 1.93722e+01 4.96355e+00 -5.83907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78006e+04 -1.21533e+04 -7.78996e+04 2.10174e+04 -5.68823e+04 Temperature Pressure (bar) Constr. rmsd 3.22526e+02 -7.47244e+01 2.06804e-04 DD step 575999 load imb.: force 44.6% Step Time Lambda 576000 11520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65368e+03 7.04396e+03 2.96241e+01 1.42507e+00 -5.81522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85008e+04 -1.21309e+04 -7.80553e+04 2.07718e+04 -5.72834e+04 Temperature Pressure (bar) Constr. rmsd 3.18758e+02 1.00784e+01 1.83965e-04 DD step 576999 load imb.: force 44.3% Step Time Lambda 577000 11540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28702e+03 6.91021e+03 1.85408e+01 3.09128e+00 -5.80409e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87119e+04 -1.20131e+04 -7.85470e+04 2.07214e+04 -5.78256e+04 Temperature Pressure (bar) Constr. rmsd 3.17984e+02 -3.07982e+01 1.91170e-04 DD step 577999 load imb.: force 41.7% Step Time Lambda 578000 11560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35649e+03 7.10163e+03 3.57100e+01 3.05876e+00 -5.80189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81333e+04 -1.21008e+04 -7.77561e+04 2.06340e+04 -5.71221e+04 Temperature Pressure (bar) Constr. rmsd 3.16642e+02 -1.40723e+02 1.88651e-04 DD step 578999 load imb.: force 42.2% Step Time Lambda 579000 11580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27773e+03 6.91138e+03 1.79476e+01 4.50528e+00 -5.84187e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84313e+04 -1.19406e+04 -7.85790e+04 2.08687e+04 -5.77103e+04 Temperature Pressure (bar) Constr. rmsd 3.20245e+02 2.53381e+01 1.93446e-04 DD step 579999 load imb.: force 41.2% Step Time Lambda 580000 11600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30595e+03 6.88726e+03 5.11502e+01 5.22900e+00 -5.82364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81193e+04 -1.20751e+04 -7.81812e+04 2.08965e+04 -5.72848e+04 Temperature Pressure (bar) Constr. rmsd 3.20670e+02 -1.42136e+01 1.98318e-04 DD step 580999 load imb.: force 39.1% Step Time Lambda 581000 11620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52986e+03 7.13601e+03 3.82342e+01 7.15404e+00 -5.80816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86882e+04 -1.22266e+04 -7.82852e+04 2.13632e+04 -5.69221e+04 Temperature Pressure (bar) Constr. rmsd 3.27832e+02 -5.75168e+01 1.94025e-04 DD step 581999 load imb.: force 42.7% Step Time Lambda 582000 11640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47290e+03 6.85346e+03 1.60103e+01 1.68860e+00 -5.84922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83254e+04 -1.20513e+04 -7.85249e+04 2.13586e+04 -5.71663e+04 Temperature Pressure (bar) Constr. rmsd 3.27761e+02 3.14333e+01 2.08319e-04 DD step 582999 load imb.: force 42.9% Step Time Lambda 583000 11660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39404e+03 6.92155e+03 2.04612e+01 1.53054e+00 -5.81103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80380e+04 -1.20560e+04 -7.78667e+04 2.11397e+04 -5.67271e+04 Temperature Pressure (bar) Constr. rmsd 3.24402e+02 6.23664e+00 2.09499e-04 DD step 583999 load imb.: force 44.1% Step Time Lambda 584000 11680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35954e+03 6.94897e+03 3.44561e+01 5.61289e+00 -5.87646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84473e+04 -1.20859e+04 -7.89492e+04 2.10843e+04 -5.78649e+04 Temperature Pressure (bar) Constr. rmsd 3.23553e+02 1.52308e+01 1.81347e-04 DD step 584999 load imb.: force 43.2% Step Time Lambda 585000 11700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48468e+03 6.98204e+03 3.18490e+01 7.39022e+00 -5.87743e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78540e+04 -1.20590e+04 -7.81814e+04 2.07375e+04 -5.74439e+04 Temperature Pressure (bar) Constr. rmsd 3.18231e+02 -1.08320e+02 2.12110e-04 DD step 585999 load imb.: force 41.1% Step Time Lambda 586000 11720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46991e+03 7.06990e+03 3.52547e+01 8.48258e+00 -5.82306e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84178e+04 -1.21571e+04 -7.82220e+04 2.10021e+04 -5.72199e+04 Temperature Pressure (bar) Constr. rmsd 3.22291e+02 2.07847e+01 1.88189e-04 DD step 586999 load imb.: force 38.7% Step Time Lambda 587000 11740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31974e+03 6.99344e+03 3.87948e+01 3.46057e+00 -5.85327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81321e+04 -1.19984e+04 -7.83077e+04 2.12707e+04 -5.70370e+04 Temperature Pressure (bar) Constr. rmsd 3.26413e+02 -3.72756e+01 2.01708e-04 DD step 587999 load imb.: force 42.6% Step Time Lambda 588000 11760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63170e+03 7.03334e+03 2.80087e+01 5.29536e+00 -5.86582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85867e+04 -1.21739e+04 -7.87204e+04 2.07699e+04 -5.79505e+04 Temperature Pressure (bar) Constr. rmsd 3.18728e+02 -1.36497e+02 1.93176e-04 DD step 588999 load imb.: force 42.6% Step Time Lambda 589000 11780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34671e+03 7.04840e+03 2.61660e+01 7.17198e+00 -5.85553e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83925e+04 -1.21106e+04 -7.86299e+04 2.06681e+04 -5.79618e+04 Temperature Pressure (bar) Constr. rmsd 3.17166e+02 -6.82662e+01 1.94507e-04 DD step 589999 load imb.: force 43.0% Step Time Lambda 590000 11800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00901e+03 6.95113e+03 2.57581e+01 5.12884e+00 -5.82716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84790e+04 -1.19349e+04 -7.86944e+04 2.06846e+04 -5.80098e+04 Temperature Pressure (bar) Constr. rmsd 3.17418e+02 6.54707e+01 1.94558e-04 DD step 590999 load imb.: force 40.9% Step Time Lambda 591000 11820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48667e+03 6.84938e+03 4.33915e+01 3.24365e+00 -5.82199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83412e+04 -1.20612e+04 -7.82396e+04 2.06219e+04 -5.76177e+04 Temperature Pressure (bar) Constr. rmsd 3.16456e+02 1.09210e+02 1.87978e-04 DD step 591999 load imb.: force 43.2% Step Time Lambda 592000 11840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38257e+03 7.00674e+03 4.46043e+01 2.50104e+00 -5.81279e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83724e+04 -1.20098e+04 -7.80736e+04 2.09296e+04 -5.71440e+04 Temperature Pressure (bar) Constr. rmsd 3.21179e+02 -7.69146e+01 1.88610e-04 DD step 592999 load imb.: force 44.3% Step Time Lambda 593000 11860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35628e+03 7.06449e+03 2.52939e+01 4.27485e+00 -5.86834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87253e+04 -1.22094e+04 -7.91678e+04 2.06623e+04 -5.85056e+04 Temperature Pressure (bar) Constr. rmsd 3.17076e+02 -3.30858e+01 2.00652e-04 DD step 593999 load imb.: force 39.7% Step Time Lambda 594000 11880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51398e+03 6.80106e+03 3.83425e+01 3.32605e+00 -5.81613e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79697e+04 -1.22123e+04 -7.79866e+04 2.12129e+04 -5.67737e+04 Temperature Pressure (bar) Constr. rmsd 3.25526e+02 2.05322e+01 2.05390e-04 DD step 594999 load imb.: force 42.5% Step Time Lambda 595000 11900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12830e+03 7.04580e+03 4.38984e+01 6.60284e+00 -5.75958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88736e+04 -1.20218e+04 -7.82666e+04 2.09128e+04 -5.73538e+04 Temperature Pressure (bar) Constr. rmsd 3.20920e+02 1.69857e+02 1.96438e-04 DD step 595999 load imb.: force 40.9% Step Time Lambda 596000 11920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56283e+03 6.94989e+03 2.78343e+01 2.15436e+00 -5.86747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85945e+04 -1.20013e+04 -7.87278e+04 2.11504e+04 -5.75774e+04 Temperature Pressure (bar) Constr. rmsd 3.24567e+02 -2.54452e+00 2.06488e-04 DD step 596999 load imb.: force 43.1% Step Time Lambda 597000 11940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38201e+03 7.00717e+03 2.45571e+01 5.33640e+00 -5.86135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83327e+04 -1.21849e+04 -7.87120e+04 2.04349e+04 -5.82771e+04 Temperature Pressure (bar) Constr. rmsd 3.13586e+02 8.00635e+01 1.78371e-04 DD step 597999 load imb.: force 42.5% Step Time Lambda 598000 11960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51952e+03 6.88927e+03 3.17096e+01 8.38366e+00 -5.81979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78421e+04 -1.20568e+04 -7.76480e+04 2.08808e+04 -5.67671e+04 Temperature Pressure (bar) Constr. rmsd 3.20430e+02 -7.72235e+01 1.79531e-04 DD step 598999 load imb.: force 43.5% Step Time Lambda 599000 11980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56286e+03 6.95296e+03 4.15836e+01 2.85580e+00 -5.85249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82708e+04 -1.21595e+04 -7.83948e+04 2.06390e+04 -5.77558e+04 Temperature Pressure (bar) Constr. rmsd 3.16719e+02 -3.97916e+00 1.97667e-04 DD step 599999 load imb.: force 43.0% Step Time Lambda 600000 12000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27770e+03 6.99337e+03 3.06789e+01 7.56097e+00 -5.83633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85432e+04 -1.19492e+04 -7.85465e+04 2.08601e+04 -5.76863e+04 Temperature Pressure (bar) Constr. rmsd 3.20113e+02 8.81570e+01 1.93184e-04 DD step 600999 load imb.: force 39.5% Step Time Lambda 601000 12020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61402e+03 6.98497e+03 3.36930e+01 7.53566e+00 -5.83647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80157e+04 -1.21514e+04 -7.78915e+04 2.06483e+04 -5.72432e+04 Temperature Pressure (bar) Constr. rmsd 3.16862e+02 3.13969e+01 1.82858e-04 DD step 601999 load imb.: force 39.5% Step Time Lambda 602000 12040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49476e+03 6.97088e+03 3.86050e+01 8.02273e+00 -5.83370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82686e+04 -1.22935e+04 -7.83868e+04 2.06128e+04 -5.77740e+04 Temperature Pressure (bar) Constr. rmsd 3.16317e+02 6.87508e+01 1.96857e-04 DD step 602999 load imb.: force 43.9% Step Time Lambda 603000 12060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61084e+03 6.91866e+03 3.72247e+01 6.26164e+00 -5.86341e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82574e+04 -1.22161e+04 -7.85346e+04 2.07130e+04 -5.78216e+04 Temperature Pressure (bar) Constr. rmsd 3.17855e+02 8.13932e+01 2.01901e-04 DD step 603999 load imb.: force 41.0% Step Time Lambda 604000 12080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48541e+03 7.15224e+03 2.65409e+01 5.41469e+00 -5.85464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84540e+04 -1.22044e+04 -7.85352e+04 2.09202e+04 -5.76150e+04 Temperature Pressure (bar) Constr. rmsd 3.21035e+02 -2.96775e+01 1.89837e-04 DD step 604999 load imb.: force 39.2% Step Time Lambda 605000 12100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50583e+03 6.80996e+03 2.20736e+01 5.06997e+00 -5.86377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77140e+04 -1.19411e+04 -7.79499e+04 2.05126e+04 -5.74373e+04 Temperature Pressure (bar) Constr. rmsd 3.14779e+02 1.04097e+01 1.81664e-04 DD step 605999 load imb.: force 43.8% Step Time Lambda 606000 12120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47119e+03 7.04824e+03 2.49257e+01 1.37109e+01 -5.85722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83146e+04 -1.20560e+04 -7.83848e+04 2.05542e+04 -5.78306e+04 Temperature Pressure (bar) Constr. rmsd 3.15417e+02 9.05635e+01 1.72507e-04 DD step 606999 load imb.: force 42.5% Step Time Lambda 607000 12140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39195e+03 7.05553e+03 3.72467e+01 5.13480e+00 -5.80747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83975e+04 -1.21292e+04 -7.81116e+04 2.07903e+04 -5.73213e+04 Temperature Pressure (bar) Constr. rmsd 3.19041e+02 1.76251e+01 1.86280e-04 DD step 607999 load imb.: force 46.0% Step Time Lambda 608000 12160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35247e+03 7.12569e+03 3.01157e+01 1.55863e+00 -5.88215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85951e+04 -1.21356e+04 -7.90423e+04 2.09655e+04 -5.80768e+04 Temperature Pressure (bar) Constr. rmsd 3.21730e+02 4.22828e+01 1.95091e-04 DD step 608999 load imb.: force 45.5% Step Time Lambda 609000 12180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37096e+03 7.09622e+03 2.42206e+01 3.71319e+00 -5.81026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85686e+04 -1.22223e+04 -7.83984e+04 2.06801e+04 -5.77184e+04 Temperature Pressure (bar) Constr. rmsd 3.17350e+02 -1.20848e+01 1.99110e-04 DD step 609999 load imb.: force 45.4% Step Time Lambda 610000 12200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43558e+03 6.95319e+03 3.13810e+01 7.90130e+00 -5.83293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83753e+04 -1.21448e+04 -7.84214e+04 2.07952e+04 -5.76262e+04 Temperature Pressure (bar) Constr. rmsd 3.19117e+02 -1.52090e+02 2.01733e-04 DD step 610999 load imb.: force 43.5% Step Time Lambda 611000 12220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42164e+03 7.23506e+03 2.51837e+01 6.52573e+00 -5.82801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85165e+04 -1.22610e+04 -7.83692e+04 2.09818e+04 -5.73874e+04 Temperature Pressure (bar) Constr. rmsd 3.21980e+02 7.38530e+01 2.24035e-04 DD step 611999 load imb.: force 41.4% Step Time Lambda 612000 12240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28537e+03 6.88866e+03 3.91959e+01 6.42235e+00 -5.80916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80089e+04 -1.20400e+04 -7.79208e+04 2.09167e+04 -5.70041e+04 Temperature Pressure (bar) Constr. rmsd 3.20981e+02 3.94571e+01 1.99944e-04 DD step 612999 load imb.: force 40.3% Step Time Lambda 613000 12260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57548e+03 7.06521e+03 5.18518e+01 2.07030e+00 -5.88991e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85858e+04 -1.21589e+04 -7.89491e+04 2.12223e+04 -5.77269e+04 Temperature Pressure (bar) Constr. rmsd 3.25670e+02 3.26301e+01 1.94953e-04 DD step 613999 load imb.: force 41.6% Step Time Lambda 614000 12280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28997e+03 6.84352e+03 3.49107e+01 1.15775e+00 -5.82160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82447e+04 -1.19673e+04 -7.82585e+04 2.06605e+04 -5.75979e+04 Temperature Pressure (bar) Constr. rmsd 3.17050e+02 -6.58050e+01 2.10496e-04 DD step 614999 load imb.: force 41.9% Step Time Lambda 615000 12300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41557e+03 7.13261e+03 3.57138e+01 7.25095e+00 -5.79643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81721e+04 -1.22510e+04 -7.77963e+04 2.05872e+04 -5.72091e+04 Temperature Pressure (bar) Constr. rmsd 3.15924e+02 -9.17346e+01 1.83131e-04 DD step 615999 load imb.: force 42.9% Step Time Lambda 616000 12320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36834e+03 6.92094e+03 3.59687e+01 2.86834e+00 -5.84378e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81149e+04 -1.21244e+04 -7.83490e+04 2.08953e+04 -5.74537e+04 Temperature Pressure (bar) Constr. rmsd 3.20652e+02 1.93510e+01 1.94623e-04 DD step 616999 load imb.: force 43.9% Step Time Lambda 617000 12340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36993e+03 7.08636e+03 3.68581e+01 9.45923e+00 -5.85479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83525e+04 -1.21968e+04 -7.85946e+04 2.14552e+04 -5.71394e+04 Temperature Pressure (bar) Constr. rmsd 3.29244e+02 -7.71713e+01 2.07155e-04 DD step 617999 load imb.: force 42.2% Step Time Lambda 618000 12360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31424e+03 7.14771e+03 2.42915e+01 5.20366e+00 -5.80630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83073e+04 -1.22461e+04 -7.81250e+04 2.06477e+04 -5.74774e+04 Temperature Pressure (bar) Constr. rmsd 3.16852e+02 -6.90017e+01 1.90765e-04 DD step 618999 load imb.: force 39.9% Step Time Lambda 619000 12380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.69613e+03 6.73924e+03 3.59577e+01 7.66427e+00 -5.82303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80711e+04 -1.21329e+04 -7.79553e+04 2.10627e+04 -5.68926e+04 Temperature Pressure (bar) Constr. rmsd 3.23221e+02 8.12820e+01 2.10671e-04 DD step 619999 load imb.: force 40.0% Step Time Lambda 620000 12400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56782e+03 6.92436e+03 2.56187e+01 4.62101e+00 -5.84999e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79928e+04 -1.19543e+04 -7.79246e+04 2.08786e+04 -5.70460e+04 Temperature Pressure (bar) Constr. rmsd 3.20396e+02 -4.47649e+00 1.89046e-04 DD step 620999 load imb.: force 45.2% Step Time Lambda 621000 12420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53838e+03 7.08912e+03 5.17550e+01 1.97255e+00 -5.84459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84444e+04 -1.21431e+04 -7.83523e+04 2.10333e+04 -5.73190e+04 Temperature Pressure (bar) Constr. rmsd 3.22770e+02 -5.89620e+00 1.92083e-04 DD step 621999 load imb.: force 44.2% Step Time Lambda 622000 12440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64329e+03 7.02762e+03 3.23661e+01 4.48771e+00 -5.82182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79281e+04 -1.22156e+04 -7.76541e+04 2.02540e+04 -5.74001e+04 Temperature Pressure (bar) Constr. rmsd 3.10811e+02 -1.14459e+02 1.76269e-04 DD step 622999 load imb.: force 43.7% Step Time Lambda 623000 12460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40881e+03 6.95843e+03 3.08486e+01 8.79014e+00 -5.86958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82786e+04 -1.21322e+04 -7.86997e+04 2.05162e+04 -5.81835e+04 Temperature Pressure (bar) Constr. rmsd 3.14835e+02 -8.02779e+01 1.87610e-04 DD step 623999 load imb.: force 44.3% Step Time Lambda 624000 12480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49316e+03 6.98178e+03 2.72915e+01 1.82263e+00 -5.85521e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81049e+04 -1.20227e+04 -7.81756e+04 2.09535e+04 -5.72221e+04 Temperature Pressure (bar) Constr. rmsd 3.21545e+02 -5.73845e+01 1.86110e-04 DD step 624999 load imb.: force 40.9% Step Time Lambda 625000 12500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55282e+03 6.91627e+03 2.39484e+01 1.55149e+01 -5.82041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82360e+04 -1.21719e+04 -7.81034e+04 2.11056e+04 -5.69977e+04 Temperature Pressure (bar) Constr. rmsd 3.23880e+02 -5.21797e-01 1.88662e-04 DD step 625999 load imb.: force 42.2% Step Time Lambda 626000 12520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37173e+03 7.01603e+03 2.42923e+01 8.07826e+00 -5.82748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79965e+04 -1.20312e+04 -7.78825e+04 2.08023e+04 -5.70802e+04 Temperature Pressure (bar) Constr. rmsd 3.19225e+02 3.20349e+01 1.91551e-04 DD step 626999 load imb.: force 42.1% Step Time Lambda 627000 12540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40310e+03 6.89965e+03 2.07057e+01 6.80653e+00 -5.85285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83253e+04 -1.21639e+04 -7.86873e+04 2.09646e+04 -5.77228e+04 Temperature Pressure (bar) Constr. rmsd 3.21715e+02 3.36746e+00 1.88603e-04 DD step 627999 load imb.: force 41.7% Step Time Lambda 628000 12560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37885e+03 7.06228e+03 2.69077e+01 8.22785e+00 -5.82939e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83449e+04 -1.21740e+04 -7.83366e+04 2.10391e+04 -5.72975e+04 Temperature Pressure (bar) Constr. rmsd 3.22858e+02 -6.05971e+00 1.97509e-04 DD step 628999 load imb.: force 43.7% Step Time Lambda 629000 12580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26598e+03 6.97716e+03 2.07972e+01 6.94473e+00 -5.82579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84506e+04 -1.21441e+04 -7.85817e+04 2.09305e+04 -5.76512e+04 Temperature Pressure (bar) Constr. rmsd 3.21192e+02 8.63777e+01 2.15692e-04 DD step 629999 load imb.: force 41.9% Step Time Lambda 630000 12600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26821e+03 7.01358e+03 3.03328e+01 5.99079e+00 -5.82190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83344e+04 -1.21319e+04 -7.83673e+04 2.11380e+04 -5.72293e+04 Temperature Pressure (bar) Constr. rmsd 3.24377e+02 -1.42659e+02 2.10156e-04 DD step 630999 load imb.: force 40.0% Step Time Lambda 631000 12620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22753e+03 7.14001e+03 3.85835e+01 6.61490e+00 -5.79456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89661e+04 -1.21757e+04 -7.86746e+04 2.13452e+04 -5.73294e+04 Temperature Pressure (bar) Constr. rmsd 3.27556e+02 7.15421e+01 1.97766e-04 DD step 631999 load imb.: force 41.0% Step Time Lambda 632000 12640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44550e+03 6.82741e+03 2.63199e+01 7.09966e+00 -5.83876e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82635e+04 -1.20262e+04 -7.83709e+04 2.08492e+04 -5.75217e+04 Temperature Pressure (bar) Constr. rmsd 3.19945e+02 -2.46121e+00 1.84625e-04 DD step 632999 load imb.: force 44.2% Step Time Lambda 633000 12660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22160e+03 6.81793e+03 1.89314e+01 5.67028e+00 -5.80589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84737e+04 -1.20969e+04 -7.85654e+04 2.10575e+04 -5.75079e+04 Temperature Pressure (bar) Constr. rmsd 3.23142e+02 2.30551e+01 2.10102e-04 DD step 633999 load imb.: force 48.2% Step Time Lambda 634000 12680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52035e+03 7.13947e+03 3.51027e+01 6.78501e+00 -5.84799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84566e+04 -1.22330e+04 -7.84678e+04 2.10068e+04 -5.74610e+04 Temperature Pressure (bar) Constr. rmsd 3.22363e+02 -1.05104e+02 2.12192e-04 DD step 634999 load imb.: force 44.6% Step Time Lambda 635000 12700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35144e+03 6.96314e+03 3.23078e+01 5.08492e+00 -5.82450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82340e+04 -1.20427e+04 -7.81697e+04 2.08516e+04 -5.73181e+04 Temperature Pressure (bar) Constr. rmsd 3.19982e+02 -8.31757e+01 1.78393e-04 DD step 635999 load imb.: force 44.5% Step Time Lambda 636000 12720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40621e+03 6.79722e+03 3.60311e+01 4.57029e+00 -5.88453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82340e+04 -1.19571e+04 -7.87924e+04 2.10317e+04 -5.77607e+04 Temperature Pressure (bar) Constr. rmsd 3.22745e+02 -4.75578e+00 1.92021e-04 DD step 636999 load imb.: force 41.1% Step Time Lambda 637000 12740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21161e+03 7.11458e+03 2.14572e+01 8.07086e+00 -5.83349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87471e+04 -1.21581e+04 -7.88844e+04 2.12163e+04 -5.76681e+04 Temperature Pressure (bar) Constr. rmsd 3.25579e+02 4.25259e+01 1.81175e-04 DD step 637999 load imb.: force 41.9% Step Time Lambda 638000 12760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05186e+03 6.96598e+03 2.36518e+01 4.90560e+00 -5.80162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86074e+04 -1.20591e+04 -7.86362e+04 2.11660e+04 -5.74703e+04 Temperature Pressure (bar) Constr. rmsd 3.24806e+02 1.69758e+01 2.06401e-04 DD step 638999 load imb.: force 40.0% Step Time Lambda 639000 12780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17229e+03 6.80202e+03 3.72659e+01 5.93288e+00 -5.86001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81276e+04 -1.19900e+04 -7.87002e+04 2.09717e+04 -5.77285e+04 Temperature Pressure (bar) Constr. rmsd 3.21824e+02 -7.13720e+01 1.98393e-04 DD step 639999 load imb.: force 42.8% Step Time Lambda 640000 12800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52298e+03 6.86048e+03 2.10155e+01 3.28422e+00 -5.82462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82441e+04 -1.20807e+04 -7.81633e+04 2.07798e+04 -5.73835e+04 Temperature Pressure (bar) Constr. rmsd 3.18880e+02 -5.75372e+00 1.94534e-04 DD step 640999 load imb.: force 41.7% Step Time Lambda 641000 12820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36513e+03 7.10125e+03 1.45396e+01 1.50301e+01 -5.83353e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82943e+04 -1.19737e+04 -7.81073e+04 2.07211e+04 -5.73862e+04 Temperature Pressure (bar) Constr. rmsd 3.17979e+02 8.18125e+01 1.90368e-04 DD step 641999 load imb.: force 41.7% Step Time Lambda 642000 12840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44454e+03 6.91076e+03 3.78480e+01 5.92811e+00 -5.81099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79089e+04 -1.21319e+04 -7.77517e+04 2.07111e+04 -5.70406e+04 Temperature Pressure (bar) Constr. rmsd 3.17826e+02 -2.08270e+01 1.95956e-04 DD step 642999 load imb.: force 44.9% Step Time Lambda 643000 12860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44184e+03 6.86421e+03 2.64846e+01 6.79870e+00 -5.85786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83056e+04 -1.22007e+04 -7.87456e+04 2.05645e+04 -5.81811e+04 Temperature Pressure (bar) Constr. rmsd 3.15576e+02 4.47299e+01 1.84187e-04 DD step 643999 load imb.: force 43.2% Step Time Lambda 644000 12880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19508e+03 6.84215e+03 2.02668e+01 7.06706e+00 -5.76778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83386e+04 -1.19192e+04 -7.78710e+04 2.06072e+04 -5.72637e+04 Temperature Pressure (bar) Constr. rmsd 3.16232e+02 -8.11146e+01 2.03539e-04 DD step 644999 load imb.: force 46.6% Step Time Lambda 645000 12900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40521e+03 7.02852e+03 4.00985e+01 4.58239e+00 -5.83136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82703e+04 -1.21342e+04 -7.82396e+04 2.10845e+04 -5.71551e+04 Temperature Pressure (bar) Constr. rmsd 3.23555e+02 -1.12953e+01 1.92513e-04 DD step 645999 load imb.: force 42.0% Step Time Lambda 646000 12920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15706e+03 6.91175e+03 2.52164e+01 1.03256e+01 -5.83653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84086e+04 -1.20525e+04 -7.87220e+04 2.06099e+04 -5.81121e+04 Temperature Pressure (bar) Constr. rmsd 3.16273e+02 -1.29542e+01 1.82842e-04 DD step 646999 load imb.: force 42.0% Step Time Lambda 647000 12940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33868e+03 6.84042e+03 2.04682e+01 8.13196e+00 -5.81373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79356e+04 -1.19896e+04 -7.78549e+04 2.12459e+04 -5.66089e+04 Temperature Pressure (bar) Constr. rmsd 3.26033e+02 6.75622e+01 2.01964e-04 DD step 647999 load imb.: force 43.0% Step Time Lambda 648000 12960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59986e+03 6.95297e+03 2.17361e+01 6.81710e+00 -5.83209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84477e+04 -1.21356e+04 -7.83227e+04 2.07212e+04 -5.76016e+04 Temperature Pressure (bar) Constr. rmsd 3.17980e+02 8.23740e+01 1.78439e-04 DD step 648999 load imb.: force 40.8% Step Time Lambda 649000 12980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.66546e+03 6.91354e+03 2.40593e+01 7.15765e+00 -5.87290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84425e+04 -1.21721e+04 -7.87333e+04 2.12300e+04 -5.75034e+04 Temperature Pressure (bar) Constr. rmsd 3.25788e+02 -3.19552e+01 2.04026e-04 DD step 649999 load imb.: force 42.6% Step Time Lambda 650000 13000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40338e+03 6.96502e+03 4.77854e+01 6.48735e+00 -5.80534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84685e+04 -1.21631e+04 -7.82624e+04 2.10018e+04 -5.72606e+04 Temperature Pressure (bar) Constr. rmsd 3.22287e+02 1.22256e+02 1.86452e-04 DD step 650999 load imb.: force 47.1% Step Time Lambda 651000 13020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58898e+03 7.07291e+03 2.23968e+01 7.92096e+00 -5.83167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83288e+04 -1.21950e+04 -7.81483e+04 2.08680e+04 -5.72803e+04 Temperature Pressure (bar) Constr. rmsd 3.20233e+02 3.82757e+01 2.07335e-04 DD step 651999 load imb.: force 42.0% Step Time Lambda 652000 13040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47698e+03 6.92834e+03 2.09828e+01 2.50625e+00 -5.85206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82573e+04 -1.20762e+04 -7.84253e+04 2.05868e+04 -5.78385e+04 Temperature Pressure (bar) Constr. rmsd 3.15918e+02 5.99588e+01 1.91433e-04 DD step 652999 load imb.: force 43.8% Step Time Lambda 653000 13060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53604e+03 6.87183e+03 2.95704e+01 2.75612e+00 -5.83484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80728e+04 -1.19301e+04 -7.79111e+04 2.08905e+04 -5.70205e+04 Temperature Pressure (bar) Constr. rmsd 3.20579e+02 1.86518e+02 1.90079e-04 DD step 653999 load imb.: force 42.4% Step Time Lambda 654000 13080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34457e+03 6.89782e+03 2.42740e+01 2.55330e+00 -5.82047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80728e+04 -1.19827e+04 -7.79909e+04 2.10637e+04 -5.69273e+04 Temperature Pressure (bar) Constr. rmsd 3.23236e+02 -1.83017e+01 1.95432e-04 DD step 654999 load imb.: force 45.3% Step Time Lambda 655000 13100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62619e+03 7.25372e+03 2.32280e+01 6.77604e+00 -5.82816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86356e+04 -1.24253e+04 -7.84327e+04 2.06586e+04 -5.77741e+04 Temperature Pressure (bar) Constr. rmsd 3.17020e+02 8.14177e+01 2.08052e-04 DD step 655999 load imb.: force 41.3% Step Time Lambda 656000 13120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43389e+03 7.22838e+03 2.61414e+01 6.92022e+00 -5.80495e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85158e+04 -1.21602e+04 -7.80302e+04 2.10233e+04 -5.70069e+04 Temperature Pressure (bar) Constr. rmsd 3.22616e+02 -2.63590e+01 1.96688e-04 DD step 656999 load imb.: force 42.2% Step Time Lambda 657000 13140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35384e+03 7.00989e+03 5.21345e+01 3.82227e+00 -5.87257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82193e+04 -1.20694e+04 -7.85947e+04 2.09073e+04 -5.76874e+04 Temperature Pressure (bar) Constr. rmsd 3.20837e+02 3.98120e+01 2.09570e-04 DD step 657999 load imb.: force 43.9% Step Time Lambda 658000 13160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41205e+03 6.96587e+03 4.26299e+01 1.17730e+01 -5.87098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84634e+04 -1.20232e+04 -7.87641e+04 2.05012e+04 -5.82629e+04 Temperature Pressure (bar) Constr. rmsd 3.14604e+02 9.00109e+00 1.77020e-04 DD step 658999 load imb.: force 41.9% Step Time Lambda 659000 13180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51790e+03 7.21821e+03 2.75236e+01 6.78370e+00 -5.86655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86693e+04 -1.23058e+04 -7.88701e+04 2.07113e+04 -5.81589e+04 Temperature Pressure (bar) Constr. rmsd 3.17828e+02 7.39894e+00 1.80670e-04 DD step 659999 load imb.: force 42.8% Step Time Lambda 660000 13200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30785e+03 6.82977e+03 3.58218e+01 5.38759e-01 -5.83349e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83288e+04 -1.19592e+04 -7.84490e+04 2.05344e+04 -5.79146e+04 Temperature Pressure (bar) Constr. rmsd 3.15114e+02 3.97313e+01 1.91173e-04 DD step 660999 load imb.: force 42.2% Step Time Lambda 661000 13220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45348e+03 7.11619e+03 2.73937e+01 4.71196e+00 -5.83632e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85481e+04 -1.20278e+04 -7.83373e+04 2.07655e+04 -5.75718e+04 Temperature Pressure (bar) Constr. rmsd 3.18661e+02 -3.16313e+01 2.04691e-04 DD step 661999 load imb.: force 41.2% Step Time Lambda 662000 13240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45096e+03 6.86862e+03 2.49492e+01 2.85255e+00 -5.83426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83523e+04 -1.19481e+04 -7.82957e+04 2.10857e+04 -5.72100e+04 Temperature Pressure (bar) Constr. rmsd 3.23574e+02 1.24070e+02 2.01300e-04 DD step 662999 load imb.: force 43.7% Step Time Lambda 663000 13260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36635e+03 6.84147e+03 3.63776e+01 3.59328e+00 -5.78955e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82022e+04 -1.20992e+04 -7.79491e+04 2.08636e+04 -5.70855e+04 Temperature Pressure (bar) Constr. rmsd 3.20166e+02 1.45002e+02 1.80487e-04 DD step 663999 load imb.: force 40.6% Step Time Lambda 664000 13280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50099e+03 6.92651e+03 3.78405e+01 6.48261e+00 -5.82422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81269e+04 -1.21047e+04 -7.80020e+04 2.07672e+04 -5.72347e+04 Temperature Pressure (bar) Constr. rmsd 3.18687e+02 8.09137e+01 1.91647e-04 DD step 664999 load imb.: force 44.0% Step Time Lambda 665000 13300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43972e+03 7.07263e+03 3.03288e+01 1.23020e+01 -5.85768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82636e+04 -1.21147e+04 -7.84002e+04 2.08634e+04 -5.75368e+04 Temperature Pressure (bar) Constr. rmsd 3.20163e+02 -9.04650e+01 1.93152e-04 DD step 665999 load imb.: force 41.7% Step Time Lambda 666000 13320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56778e+03 6.94906e+03 2.92703e+01 2.78843e+00 -5.82035e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85284e+04 -1.20914e+04 -7.82744e+04 2.10079e+04 -5.72665e+04 Temperature Pressure (bar) Constr. rmsd 3.22380e+02 -9.56678e+00 1.88707e-04 DD step 666999 load imb.: force 44.6% Step Time Lambda 667000 13340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34613e+03 7.15586e+03 4.62948e+01 4.02264e+00 -5.79790e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85869e+04 -1.21482e+04 -7.81618e+04 2.09056e+04 -5.72562e+04 Temperature Pressure (bar) Constr. rmsd 3.20810e+02 -1.17971e+02 1.91135e-04 DD step 667999 load imb.: force 43.1% Step Time Lambda 668000 13360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41539e+03 6.91609e+03 3.34587e+01 1.41313e+01 -5.80571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83450e+04 -1.18921e+04 -7.79151e+04 2.08921e+04 -5.70230e+04 Temperature Pressure (bar) Constr. rmsd 3.20603e+02 4.33953e+01 2.18791e-04 DD step 668999 load imb.: force 40.2% Step Time Lambda 669000 13380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44633e+03 7.18756e+03 2.03369e+01 4.62393e+00 -5.84728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83022e+04 -1.20511e+04 -7.81672e+04 2.11280e+04 -5.70392e+04 Temperature Pressure (bar) Constr. rmsd 3.24224e+02 6.54668e+01 2.02961e-04 DD step 669999 load imb.: force 42.3% Step Time Lambda 670000 13400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30185e+03 6.84593e+03 3.46864e+01 2.72648e+00 -5.81261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81584e+04 -1.19623e+04 -7.80616e+04 2.08226e+04 -5.72390e+04 Temperature Pressure (bar) Constr. rmsd 3.19537e+02 7.12953e+01 1.94147e-04 DD step 670999 load imb.: force 44.3% Step Time Lambda 671000 13420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47670e+03 6.92511e+03 2.90884e+01 3.85866e+00 -5.83813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80542e+04 -1.20094e+04 -7.80101e+04 2.07045e+04 -5.73057e+04 Temperature Pressure (bar) Constr. rmsd 3.17724e+02 1.48171e+01 1.88296e-04 DD step 671999 load imb.: force 46.8% Step Time Lambda 672000 13440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38226e+03 7.27928e+03 3.31859e+01 8.21659e+00 -5.89036e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85746e+04 -1.21103e+04 -7.88855e+04 2.08181e+04 -5.80675e+04 Temperature Pressure (bar) Constr. rmsd 3.19467e+02 -5.50660e+01 1.96333e-04 DD step 672999 load imb.: force 43.1% Step Time Lambda 673000 13460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31586e+03 7.11210e+03 2.47252e+01 7.64623e+00 -5.80000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86267e+04 -1.19733e+04 -7.81396e+04 2.11882e+04 -5.69514e+04 Temperature Pressure (bar) Constr. rmsd 3.25146e+02 8.74393e+01 1.89345e-04 DD step 673999 load imb.: force 42.0% Step Time Lambda 674000 13480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31239e+03 7.03276e+03 3.81686e+01 1.22923e+00 -5.81006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82490e+04 -1.19125e+04 -7.78776e+04 2.05494e+04 -5.73282e+04 Temperature Pressure (bar) Constr. rmsd 3.15345e+02 1.46129e+01 1.82171e-04 DD step 674999 load imb.: force 43.6% Step Time Lambda 675000 13500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44010e+03 7.13092e+03 4.34738e+01 3.18305e+00 -5.79223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89261e+04 -1.21744e+04 -7.84052e+04 2.07663e+04 -5.76388e+04 Temperature Pressure (bar) Constr. rmsd 3.18673e+02 -1.08995e+01 1.96987e-04 DD step 675999 load imb.: force 42.1% Step Time Lambda 676000 13520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48814e+03 7.14669e+03 4.47665e+01 1.67817e+00 -5.81652e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88692e+04 -1.21854e+04 -7.85386e+04 2.05408e+04 -5.79977e+04 Temperature Pressure (bar) Constr. rmsd 3.15213e+02 1.00259e+02 1.75680e-04 DD step 676999 load imb.: force 42.6% Step Time Lambda 677000 13540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52560e+03 7.07271e+03 3.71125e+01 1.33795e+00 -5.80639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82552e+04 -1.21038e+04 -7.77861e+04 2.07874e+04 -5.69987e+04 Temperature Pressure (bar) Constr. rmsd 3.18997e+02 -3.49039e+01 1.93874e-04 DD step 677999 load imb.: force 43.6% Step Time Lambda 678000 13560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32232e+03 7.01113e+03 3.96930e+01 5.62884e+00 -5.82745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81132e+04 -1.21246e+04 -7.81336e+04 2.12495e+04 -5.68840e+04 Temperature Pressure (bar) Constr. rmsd 3.26088e+02 -9.83188e+01 1.99173e-04 DD step 678999 load imb.: force 44.6% Step Time Lambda 679000 13580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49545e+03 6.91379e+03 3.18864e+01 5.56831e+00 -5.83879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80820e+04 -1.20341e+04 -7.80573e+04 2.05093e+04 -5.75480e+04 Temperature Pressure (bar) Constr. rmsd 3.14729e+02 1.47742e+01 1.88557e-04 DD step 679999 load imb.: force 45.7% Step Time Lambda 680000 13600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44876e+03 6.88702e+03 4.19482e+01 5.59884e+00 -5.82488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83247e+04 -1.21180e+04 -7.83082e+04 2.10115e+04 -5.72967e+04 Temperature Pressure (bar) Constr. rmsd 3.22435e+02 -4.15091e+00 1.97107e-04 DD step 680999 load imb.: force 42.0% Step Time Lambda 681000 13620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55728e+03 6.95936e+03 3.49086e+01 6.25284e+00 -5.83163e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84339e+04 -1.21603e+04 -7.83527e+04 2.09296e+04 -5.74231e+04 Temperature Pressure (bar) Constr. rmsd 3.21179e+02 3.54170e+00 1.73911e-04 DD step 681999 load imb.: force 42.8% Step Time Lambda 682000 13640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30572e+03 6.75108e+03 1.87198e+01 3.73674e+00 -5.77368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82809e+04 -1.19768e+04 -7.79153e+04 2.07116e+04 -5.72036e+04 Temperature Pressure (bar) Constr. rmsd 3.17834e+02 -3.23529e+01 2.08976e-04 DD step 682999 load imb.: force 41.7% Step Time Lambda 683000 13660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38125e+03 6.83733e+03 4.60557e+01 3.38038e+00 -5.84232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83623e+04 -1.19863e+04 -7.85038e+04 2.11571e+04 -5.73467e+04 Temperature Pressure (bar) Constr. rmsd 3.24670e+02 6.26310e+01 1.81396e-04 DD step 683999 load imb.: force 44.1% Step Time Lambda 684000 13680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34399e+03 7.03601e+03 2.79162e+01 2.31427e+00 -5.82665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85652e+04 -1.21256e+04 -7.85471e+04 2.10233e+04 -5.75238e+04 Temperature Pressure (bar) Constr. rmsd 3.22616e+02 1.70174e+01 2.10692e-04 DD step 684999 load imb.: force 42.2% Step Time Lambda 685000 13700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43338e+03 6.78851e+03 1.93813e+01 5.36431e+00 -5.84974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83753e+04 -1.20339e+04 -7.86600e+04 2.09124e+04 -5.77476e+04 Temperature Pressure (bar) Constr. rmsd 3.20914e+02 -7.38609e+00 1.99230e-04 Writing checkpoint, step 685780 at Wed Nov 26 12:15:34 2014 DD step 685999 load imb.: force 43.2% Step Time Lambda 686000 13720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32791e+03 6.88291e+03 2.17130e+01 7.78743e+00 -5.85144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88005e+04 -1.20370e+04 -7.91116e+04 2.12099e+04 -5.79017e+04 Temperature Pressure (bar) Constr. rmsd 3.25480e+02 5.00964e-01 1.96912e-04 DD step 686999 load imb.: force 42.4% Step Time Lambda 687000 13740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11492e+03 6.89901e+03 5.49623e+01 8.22354e+00 -5.81404e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83197e+04 -1.19504e+04 -7.83334e+04 2.08455e+04 -5.74879e+04 Temperature Pressure (bar) Constr. rmsd 3.19888e+02 -3.98993e+01 1.86130e-04 DD step 687999 load imb.: force 41.1% Step Time Lambda 688000 13760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34018e+03 6.92726e+03 1.91107e+01 1.02098e+01 -5.84949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81457e+04 -1.21550e+04 -7.84988e+04 2.07051e+04 -5.77937e+04 Temperature Pressure (bar) Constr. rmsd 3.17734e+02 -1.46699e+02 2.00853e-04 DD step 688999 load imb.: force 45.6% Step Time Lambda 689000 13780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48799e+03 6.94226e+03 3.96772e+01 6.03473e+00 -5.83037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81831e+04 -1.19613e+04 -7.79722e+04 2.07771e+04 -5.71951e+04 Temperature Pressure (bar) Constr. rmsd 3.18839e+02 2.96374e+00 1.99068e-04 DD step 689999 load imb.: force 41.6% Step Time Lambda 690000 13800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27748e+03 6.96957e+03 5.09112e+01 3.79959e+00 -5.83445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79289e+04 -1.19999e+04 -7.79715e+04 2.03147e+04 -5.76568e+04 Temperature Pressure (bar) Constr. rmsd 3.11743e+02 -7.87066e+01 2.06865e-04 DD step 690999 load imb.: force 42.9% Step Time Lambda 691000 13820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43406e+03 6.98737e+03 2.42759e+01 7.94407e+00 -5.82745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84585e+04 -1.21762e+04 -7.84555e+04 2.06192e+04 -5.78362e+04 Temperature Pressure (bar) Constr. rmsd 3.16416e+02 -2.75997e+01 1.88258e-04 DD step 691999 load imb.: force 42.4% Step Time Lambda 692000 13840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35485e+03 6.90685e+03 3.33174e+01 5.99362e+00 -5.86620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81803e+04 -1.19093e+04 -7.84506e+04 2.07320e+04 -5.77186e+04 Temperature Pressure (bar) Constr. rmsd 3.18146e+02 2.20256e+01 1.89042e-04 DD step 692999 load imb.: force 41.5% Step Time Lambda 693000 13860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36800e+03 7.08820e+03 2.43684e+01 4.14405e+00 -5.84086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86257e+04 -1.21930e+04 -7.87427e+04 2.07015e+04 -5.80412e+04 Temperature Pressure (bar) Constr. rmsd 3.17678e+02 1.70119e+01 1.87954e-04 DD step 693999 load imb.: force 41.0% Step Time Lambda 694000 13880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38656e+03 7.06792e+03 2.62374e+01 1.37624e+01 -5.86727e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79869e+04 -1.21064e+04 -7.82716e+04 2.09526e+04 -5.73189e+04 Temperature Pressure (bar) Constr. rmsd 3.21532e+02 8.97815e+01 2.03082e-04 DD step 694999 load imb.: force 40.1% Step Time Lambda 695000 13900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45648e+03 6.86360e+03 2.34882e+01 1.46184e+00 -5.82052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83403e+04 -1.20140e+04 -7.82145e+04 2.08166e+04 -5.73979e+04 Temperature Pressure (bar) Constr. rmsd 3.19445e+02 5.57377e+01 1.84279e-04 DD step 695999 load imb.: force 42.3% Step Time Lambda 696000 13920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.68847e+03 7.06079e+03 2.18862e+01 2.56405e+00 -5.86469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82469e+04 -1.21805e+04 -7.83007e+04 2.09154e+04 -5.73852e+04 Temperature Pressure (bar) Constr. rmsd 3.20961e+02 3.54461e+01 1.99533e-04 DD step 696999 load imb.: force 45.4% Step Time Lambda 697000 13940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51088e+03 6.93597e+03 3.04195e+01 7.62677e+00 -5.86100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81707e+04 -1.22175e+04 -7.85133e+04 2.09311e+04 -5.75822e+04 Temperature Pressure (bar) Constr. rmsd 3.21201e+02 8.75161e+01 1.98910e-04 DD step 697999 load imb.: force 44.1% Step Time Lambda 698000 13960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46089e+03 6.92734e+03 4.13430e+01 4.83178e+00 -5.78111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87746e+04 -1.21476e+04 -7.82989e+04 2.07545e+04 -5.75443e+04 Temperature Pressure (bar) Constr. rmsd 3.18492e+02 4.77200e+01 1.92406e-04 DD step 698999 load imb.: force 39.9% Step Time Lambda 699000 13980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67654e+03 7.02278e+03 2.71674e+01 3.76861e+00 -5.82575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83760e+04 -1.21817e+04 -7.80850e+04 2.10245e+04 -5.70605e+04 Temperature Pressure (bar) Constr. rmsd 3.22636e+02 -7.63924e+01 1.83991e-04 DD step 699999 load imb.: force 39.9% Step Time Lambda 700000 14000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24680e+03 7.04127e+03 3.51159e+01 2.97043e+00 -5.82358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86358e+04 -1.20426e+04 -7.85880e+04 2.08556e+04 -5.77324e+04 Temperature Pressure (bar) Constr. rmsd 3.20044e+02 8.63380e+01 1.95709e-04 DD step 700999 load imb.: force 43.7% Step Time Lambda 701000 14020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46012e+03 7.04692e+03 3.14794e+01 1.34675e+00 -5.82369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82332e+04 -1.22015e+04 -7.81317e+04 2.09840e+04 -5.71477e+04 Temperature Pressure (bar) Constr. rmsd 3.22013e+02 5.79911e+01 1.89141e-04 DD step 701999 load imb.: force 41.7% Step Time Lambda 702000 14040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52757e+03 7.14118e+03 2.86902e+01 8.62644e+00 -5.85996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85842e+04 -1.22339e+04 -7.87115e+04 2.08231e+04 -5.78885e+04 Temperature Pressure (bar) Constr. rmsd 3.19544e+02 -1.01744e+02 1.92620e-04 DD step 702999 load imb.: force 42.1% Step Time Lambda 703000 14060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53715e+03 6.92474e+03 2.99785e+01 4.46637e+00 -5.85122e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81662e+04 -1.21934e+04 -7.83755e+04 2.09180e+04 -5.74575e+04 Temperature Pressure (bar) Constr. rmsd 3.21001e+02 -1.15223e+02 2.10272e-04 DD step 703999 load imb.: force 42.7% Step Time Lambda 704000 14080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46703e+03 6.77503e+03 3.51158e+01 1.28586e+00 -5.86361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81159e+04 -1.20109e+04 -7.84844e+04 2.10044e+04 -5.74800e+04 Temperature Pressure (bar) Constr. rmsd 3.22327e+02 9.30394e+01 1.91078e-04 DD step 704999 load imb.: force 41.3% Step Time Lambda 705000 14100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31502e+03 6.99448e+03 2.49535e+01 1.96425e+00 -5.85309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85235e+04 -1.21397e+04 -7.88576e+04 2.08298e+04 -5.80279e+04 Temperature Pressure (bar) Constr. rmsd 3.19646e+02 3.79389e+01 1.87012e-04 DD step 705999 load imb.: force 43.5% Step Time Lambda 706000 14120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46579e+03 6.90615e+03 1.84813e+01 2.20209e+00 -5.79552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82512e+04 -1.20648e+04 -7.78785e+04 2.14570e+04 -5.64215e+04 Temperature Pressure (bar) Constr. rmsd 3.29272e+02 -2.70984e+01 2.16164e-04 DD step 706999 load imb.: force 43.0% Step Time Lambda 707000 14140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44010e+03 7.07493e+03 3.92376e+01 3.39787e+00 -5.85772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82616e+04 -1.20961e+04 -7.83773e+04 2.04894e+04 -5.78879e+04 Temperature Pressure (bar) Constr. rmsd 3.14424e+02 -2.63628e+01 1.95463e-04 DD step 707999 load imb.: force 42.1% Step Time Lambda 708000 14160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26550e+03 6.87022e+03 3.74286e+01 1.87374e+01 -5.82646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79876e+04 -1.19223e+04 -7.79827e+04 2.05143e+04 -5.74684e+04 Temperature Pressure (bar) Constr. rmsd 3.14805e+02 8.80543e+01 1.72432e-04 DD step 708999 load imb.: force 42.0% Step Time Lambda 709000 14180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34453e+03 6.87714e+03 2.71670e+01 9.58661e+00 -5.85808e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83065e+04 -1.20870e+04 -7.87160e+04 2.10107e+04 -5.77053e+04 Temperature Pressure (bar) Constr. rmsd 3.22423e+02 -1.30591e+01 1.94349e-04 DD step 709999 load imb.: force 42.4% Step Time Lambda 710000 14200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.72081e+03 6.96611e+03 2.29090e+01 5.04869e+00 -5.86190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83789e+04 -1.22848e+04 -7.85678e+04 2.06405e+04 -5.79273e+04 Temperature Pressure (bar) Constr. rmsd 3.16741e+02 3.07301e+01 1.93889e-04 DD step 710999 load imb.: force 41.8% Step Time Lambda 711000 14220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57405e+03 7.15564e+03 2.82742e+01 2.91289e+00 -5.84971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.91070e+04 -1.22926e+04 -7.91358e+04 2.09448e+04 -5.81910e+04 Temperature Pressure (bar) Constr. rmsd 3.21412e+02 4.42672e+01 1.93203e-04 DD step 711999 load imb.: force 41.5% Step Time Lambda 712000 14240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36008e+03 6.99521e+03 2.50044e+01 2.03033e+01 -5.81024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82364e+04 -1.20435e+04 -7.79818e+04 2.07850e+04 -5.71968e+04 Temperature Pressure (bar) Constr. rmsd 3.18959e+02 9.40895e+00 1.76161e-04 DD step 712999 load imb.: force 42.5% Step Time Lambda 713000 14260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36767e+03 6.95796e+03 4.19875e+01 2.90300e+00 -5.84590e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80789e+04 -1.20162e+04 -7.81836e+04 2.01296e+04 -5.80540e+04 Temperature Pressure (bar) Constr. rmsd 3.08902e+02 -7.11466e+01 1.74318e-04 DD step 713999 load imb.: force 38.3% Step Time Lambda 714000 14280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52064e+03 6.94190e+03 3.91589e+01 2.00821e+00 -5.85446e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85678e+04 -1.20904e+04 -7.86991e+04 2.08467e+04 -5.78524e+04 Temperature Pressure (bar) Constr. rmsd 3.19906e+02 4.55807e+01 1.96173e-04 DD step 714999 load imb.: force 40.8% Step Time Lambda 715000 14300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34245e+03 7.05596e+03 3.73091e+01 3.44412e+00 -5.83435e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82013e+04 -1.19990e+04 -7.81047e+04 2.06436e+04 -5.74610e+04 Temperature Pressure (bar) Constr. rmsd 3.16790e+02 -1.59022e+01 1.87826e-04 DD step 715999 load imb.: force 42.7% Step Time Lambda 716000 14320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23992e+03 6.93026e+03 2.06123e+01 6.50678e+00 -5.85683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81247e+04 -1.19183e+04 -7.84140e+04 2.05916e+04 -5.78224e+04 Temperature Pressure (bar) Constr. rmsd 3.15992e+02 -5.35576e+01 2.07896e-04 DD step 716999 load imb.: force 42.7% Step Time Lambda 717000 14340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32827e+03 6.92250e+03 2.61029e+01 3.68713e+00 -5.84282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82041e+04 -1.20108e+04 -7.83625e+04 2.08974e+04 -5.74651e+04 Temperature Pressure (bar) Constr. rmsd 3.20684e+02 8.85888e+01 2.10273e-04 DD step 717999 load imb.: force 41.8% Step Time Lambda 718000 14360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29478e+03 6.95603e+03 2.43851e+01 4.55499e+00 -5.86222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79230e+04 -1.20796e+04 -7.83451e+04 2.07611e+04 -5.75840e+04 Temperature Pressure (bar) Constr. rmsd 3.18593e+02 -2.79516e+01 1.90413e-04 DD step 718999 load imb.: force 47.8% Step Time Lambda 719000 14380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12433e+03 6.99394e+03 2.30744e+01 3.73888e+00 -5.85752e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82332e+04 -1.20047e+04 -7.86680e+04 2.10242e+04 -5.76438e+04 Temperature Pressure (bar) Constr. rmsd 3.22630e+02 -5.97943e+01 2.01697e-04 DD step 719999 load imb.: force 42.2% Step Time Lambda 720000 14400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24898e+03 7.03390e+03 3.01927e+01 8.67393e-01 -5.84136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83134e+04 -1.20490e+04 -7.84620e+04 2.13525e+04 -5.71094e+04 Temperature Pressure (bar) Constr. rmsd 3.27669e+02 1.13043e+02 2.03433e-04 DD step 720999 load imb.: force 44.1% Step Time Lambda 721000 14420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49532e+03 6.82823e+03 3.34586e+01 1.20356e+01 -5.85098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83556e+04 -1.21028e+04 -7.85992e+04 2.09108e+04 -5.76884e+04 Temperature Pressure (bar) Constr. rmsd 3.20890e+02 2.96531e+01 1.76935e-04 DD step 721999 load imb.: force 44.2% Step Time Lambda 722000 14440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50974e+03 6.87216e+03 3.88992e+01 4.87831e+00 -5.80976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79989e+04 -1.21999e+04 -7.78707e+04 2.06776e+04 -5.71931e+04 Temperature Pressure (bar) Constr. rmsd 3.17312e+02 4.66512e+01 1.95680e-04 DD step 722999 load imb.: force 42.7% Step Time Lambda 723000 14460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43831e+03 6.96659e+03 2.89794e+01 2.53479e+00 -5.87109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79994e+04 -1.22139e+04 -7.84878e+04 2.09651e+04 -5.75227e+04 Temperature Pressure (bar) Constr. rmsd 3.21723e+02 -1.38813e+02 1.97938e-04 DD step 723999 load imb.: force 39.3% Step Time Lambda 724000 14480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39844e+03 7.01680e+03 2.90215e+01 7.24275e+00 -5.85304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81361e+04 -1.20165e+04 -7.82315e+04 2.07353e+04 -5.74962e+04 Temperature Pressure (bar) Constr. rmsd 3.18197e+02 5.29600e+01 1.91023e-04 DD step 724999 load imb.: force 38.6% Step Time Lambda 725000 14500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45987e+03 6.81393e+03 4.37386e+01 6.21433e+00 -5.80371e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78371e+04 -1.19605e+04 -7.75109e+04 2.07024e+04 -5.68085e+04 Temperature Pressure (bar) Constr. rmsd 3.17693e+02 -3.56456e+01 2.00295e-04 DD step 725999 load imb.: force 40.4% Step Time Lambda 726000 14520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41570e+03 7.08373e+03 3.82219e+01 8.93489e+00 -5.81048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78879e+04 -1.21438e+04 -7.75900e+04 2.10188e+04 -5.65711e+04 Temperature Pressure (bar) Constr. rmsd 3.22548e+02 -9.09944e+01 1.92611e-04 DD step 726999 load imb.: force 40.3% Step Time Lambda 727000 14540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42333e+03 6.90413e+03 2.91146e+01 4.15454e+00 -5.82765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80752e+04 -1.21371e+04 -7.81280e+04 2.04864e+04 -5.76416e+04 Temperature Pressure (bar) Constr. rmsd 3.14378e+02 -2.54731e+01 1.75740e-04 DD step 727999 load imb.: force 41.4% Step Time Lambda 728000 14560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21350e+03 7.02867e+03 3.43395e+01 4.10778e+00 -5.85327e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82908e+04 -1.20657e+04 -7.86085e+04 2.08683e+04 -5.77402e+04 Temperature Pressure (bar) Constr. rmsd 3.20238e+02 -1.43931e+02 2.05562e-04 DD step 728999 load imb.: force 40.6% Step Time Lambda 729000 14580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40339e+03 6.97462e+03 4.51608e+01 3.04713e+00 -5.85498e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81866e+04 -1.22501e+04 -7.85602e+04 2.09723e+04 -5.75879e+04 Temperature Pressure (bar) Constr. rmsd 3.21835e+02 -1.62493e+01 2.23906e-04 DD step 729999 load imb.: force 42.0% Step Time Lambda 730000 14600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44166e+03 7.05965e+03 4.46406e+01 5.37586e+00 -5.87161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82497e+04 -1.21963e+04 -7.86107e+04 2.11809e+04 -5.74298e+04 Temperature Pressure (bar) Constr. rmsd 3.25036e+02 -3.39583e+01 2.02030e-04 DD step 730999 load imb.: force 40.0% Step Time Lambda 731000 14620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43069e+03 6.77487e+03 4.19888e+01 1.18390e+00 -5.86680e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85590e+04 -1.22221e+04 -7.92004e+04 2.06471e+04 -5.85533e+04 Temperature Pressure (bar) Constr. rmsd 3.16843e+02 1.32291e+02 1.86845e-04 DD step 731999 load imb.: force 41.6% Step Time Lambda 732000 14640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24967e+03 7.15433e+03 4.45729e+01 5.46148e+00 -5.83015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85584e+04 -1.20353e+04 -7.84411e+04 2.07792e+04 -5.76619e+04 Temperature Pressure (bar) Constr. rmsd 3.18871e+02 5.04470e+01 1.93837e-04 DD step 732999 load imb.: force 38.9% Step Time Lambda 733000 14660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34327e+03 6.89091e+03 4.26225e+01 5.03038e+00 -5.81412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80958e+04 -1.18824e+04 -7.78375e+04 2.05586e+04 -5.72789e+04 Temperature Pressure (bar) Constr. rmsd 3.15486e+02 7.23400e+01 1.80276e-04 DD step 733999 load imb.: force 42.9% Step Time Lambda 734000 14680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40181e+03 7.00771e+03 2.64141e+01 4.41885e+00 -5.80342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86952e+04 -1.22220e+04 -7.85110e+04 2.07958e+04 -5.77152e+04 Temperature Pressure (bar) Constr. rmsd 3.19126e+02 7.85630e+00 2.03434e-04 DD step 734999 load imb.: force 43.8% Step Time Lambda 735000 14700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31609e+03 6.95570e+03 3.12837e+01 1.53823e+00 -5.86646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77709e+04 -1.19792e+04 -7.81101e+04 2.05990e+04 -5.75111e+04 Temperature Pressure (bar) Constr. rmsd 3.16106e+02 -5.22278e+01 1.91340e-04 DD step 735999 load imb.: force 45.4% Step Time Lambda 736000 14720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.62745e+03 6.98993e+03 2.46191e+01 9.44469e+00 -5.85331e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83213e+04 -1.22024e+04 -7.84053e+04 2.10119e+04 -5.73934e+04 Temperature Pressure (bar) Constr. rmsd 3.22442e+02 -4.16442e+01 2.02087e-04 DD step 736999 load imb.: force 39.7% Step Time Lambda 737000 14740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35710e+03 6.98987e+03 2.89575e+01 5.77775e+00 -5.81733e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80900e+04 -1.21631e+04 -7.80446e+04 2.11920e+04 -5.68526e+04 Temperature Pressure (bar) Constr. rmsd 3.25206e+02 -7.86651e+00 2.12303e-04 DD step 737999 load imb.: force 47.3% Step Time Lambda 738000 14760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31087e+03 6.82288e+03 3.27258e+01 3.43963e+00 -5.84884e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82879e+04 -1.22453e+04 -7.88517e+04 2.07007e+04 -5.81511e+04 Temperature Pressure (bar) Constr. rmsd 3.17665e+02 1.41681e+01 1.88530e-04 DD step 738999 load imb.: force 41.3% Step Time Lambda 739000 14780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57217e+03 7.08303e+03 3.34754e+01 1.57083e+01 -5.86065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86123e+04 -1.22146e+04 -7.87291e+04 2.06440e+04 -5.80851e+04 Temperature Pressure (bar) Constr. rmsd 3.16796e+02 -6.67446e+01 1.81564e-04 DD step 739999 load imb.: force 46.6% Step Time Lambda 740000 14800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52702e+03 6.87421e+03 4.80307e+01 3.18980e+00 -5.84900e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79174e+04 -1.20148e+04 -7.79697e+04 2.08451e+04 -5.71246e+04 Temperature Pressure (bar) Constr. rmsd 3.19882e+02 -3.63041e+01 1.89647e-04 DD step 740999 load imb.: force 41.1% Step Time Lambda 741000 14820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38541e+03 6.89351e+03 3.52891e+01 7.65405e+00 -5.86481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78756e+04 -1.20064e+04 -7.82083e+04 2.05788e+04 -5.76295e+04 Temperature Pressure (bar) Constr. rmsd 3.15795e+02 -2.35640e+01 1.82512e-04 DD step 741999 load imb.: force 39.8% Step Time Lambda 742000 14840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46102e+03 7.14984e+03 3.22762e+01 5.70861e+00 -5.87438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85260e+04 -1.21654e+04 -7.87863e+04 2.08922e+04 -5.78942e+04 Temperature Pressure (bar) Constr. rmsd 3.20604e+02 -2.98902e+01 1.83801e-04 DD step 742999 load imb.: force 41.9% Step Time Lambda 743000 14860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40981e+03 6.93169e+03 2.78070e+01 7.96732e+00 -5.81160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84520e+04 -1.20534e+04 -7.82441e+04 2.04266e+04 -5.78175e+04 Temperature Pressure (bar) Constr. rmsd 3.13460e+02 -1.23137e+01 1.80375e-04 DD step 743999 load imb.: force 48.3% Step Time Lambda 744000 14880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.63155e+03 6.90137e+03 2.50255e+01 5.91580e+00 -5.78028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81997e+04 -1.22089e+04 -7.76476e+04 2.12590e+04 -5.63886e+04 Temperature Pressure (bar) Constr. rmsd 3.26233e+02 5.53701e+00 2.01971e-04 DD step 744999 load imb.: force 44.3% Step Time Lambda 745000 14900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47859e+03 6.91477e+03 4.63179e+01 7.00299e+00 -5.79634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86283e+04 -1.21145e+04 -7.82595e+04 2.11665e+04 -5.70930e+04 Temperature Pressure (bar) Constr. rmsd 3.24814e+02 2.61247e+01 1.95565e-04 DD step 745999 load imb.: force 40.5% Step Time Lambda 746000 14920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41478e+03 7.05600e+03 3.33574e+01 1.26230e+01 -5.86038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86364e+04 -1.22696e+04 -7.89930e+04 2.10619e+04 -5.79311e+04 Temperature Pressure (bar) Constr. rmsd 3.23209e+02 3.50610e+01 1.79295e-04 DD step 746999 load imb.: force 41.4% Step Time Lambda 747000 14940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45028e+03 6.94536e+03 4.31449e+01 3.83235e+00 -5.84645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83863e+04 -1.20906e+04 -7.84988e+04 2.08664e+04 -5.76325e+04 Temperature Pressure (bar) Constr. rmsd 3.20208e+02 -1.61040e+01 2.06069e-04 DD step 747999 load imb.: force 42.2% Step Time Lambda 748000 14960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60636e+03 7.02382e+03 2.61758e+01 1.42166e+01 -5.81183e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82861e+04 -1.21120e+04 -7.78458e+04 2.08442e+04 -5.70016e+04 Temperature Pressure (bar) Constr. rmsd 3.19868e+02 3.85175e+01 1.90446e-04 DD step 748999 load imb.: force 38.5% Step Time Lambda 749000 14980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.68753e+03 6.84562e+03 2.86773e+01 9.42055e-01 -5.85430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82053e+04 -1.21457e+04 -7.83312e+04 2.07403e+04 -5.75909e+04 Temperature Pressure (bar) Constr. rmsd 3.18273e+02 -4.07717e+01 1.92369e-04 DD step 749999 load imb.: force 41.4% Step Time Lambda 750000 15000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20413e+03 7.00802e+03 2.54776e+01 1.04713e+01 -5.84835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81341e+04 -1.19794e+04 -7.83489e+04 2.09413e+04 -5.74075e+04 Temperature Pressure (bar) Constr. rmsd 3.21359e+02 -3.51852e+01 1.92276e-04 DD step 750999 load imb.: force 46.2% Step Time Lambda 751000 15020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37779e+03 7.01176e+03 3.77273e+01 5.22940e+00 -5.82671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85262e+04 -1.21751e+04 -7.85359e+04 2.11089e+04 -5.74269e+04 Temperature Pressure (bar) Constr. rmsd 3.23931e+02 -9.94641e+00 1.89660e-04 DD step 751999 load imb.: force 40.0% Step Time Lambda 752000 15040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42583e+03 6.96433e+03 3.41149e+01 6.55418e+00 -5.81355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84809e+04 -1.19254e+04 -7.81109e+04 2.05697e+04 -5.75412e+04 Temperature Pressure (bar) Constr. rmsd 3.15656e+02 5.26366e+01 1.83651e-04 DD step 752999 load imb.: force 42.2% Step Time Lambda 753000 15060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50427e+03 7.03666e+03 3.02817e+01 5.46660e+00 -5.85335e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82130e+04 -1.19621e+04 -7.81319e+04 2.07860e+04 -5.73459e+04 Temperature Pressure (bar) Constr. rmsd 3.18974e+02 -6.69266e+01 2.11226e-04 DD step 753999 load imb.: force 40.4% Step Time Lambda 754000 15080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52041e+03 7.07791e+03 2.76677e+01 4.21597e+00 -5.88184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82916e+04 -1.20174e+04 -7.84972e+04 2.08064e+04 -5.76907e+04 Temperature Pressure (bar) Constr. rmsd 3.19289e+02 -1.27630e+01 2.05546e-04 DD step 754999 load imb.: force 38.8% Step Time Lambda 755000 15100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56156e+03 6.96515e+03 2.11922e+01 1.26636e+01 -5.82408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83148e+04 -1.21436e+04 -7.81386e+04 2.11884e+04 -5.69502e+04 Temperature Pressure (bar) Constr. rmsd 3.25150e+02 4.97171e+00 1.93446e-04 DD step 755999 load imb.: force 41.3% Step Time Lambda 756000 15120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37920e+03 7.21186e+03 3.74392e+01 1.85386e+00 -5.83552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82110e+04 -1.21467e+04 -7.80825e+04 2.07390e+04 -5.73436e+04 Temperature Pressure (bar) Constr. rmsd 3.18253e+02 -7.52675e+01 1.81624e-04 DD step 756999 load imb.: force 42.8% Step Time Lambda 757000 15140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43992e+03 6.82818e+03 3.70394e+01 3.07461e+00 -5.85074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83127e+04 -1.20479e+04 -7.85598e+04 2.12213e+04 -5.73385e+04 Temperature Pressure (bar) Constr. rmsd 3.25655e+02 2.04724e+01 1.89673e-04 DD step 757999 load imb.: force 40.5% Step Time Lambda 758000 15160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27068e+03 6.93458e+03 4.65354e+01 3.98532e+00 -5.83342e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85150e+04 -1.20964e+04 -7.86898e+04 2.11641e+04 -5.75257e+04 Temperature Pressure (bar) Constr. rmsd 3.24777e+02 -1.81912e+01 1.95450e-04 DD step 758999 load imb.: force 41.3% Step Time Lambda 759000 15180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25976e+03 7.12422e+03 2.89436e+01 9.10887e+00 -5.83778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83037e+04 -1.21243e+04 -7.83838e+04 2.09288e+04 -5.74549e+04 Temperature Pressure (bar) Constr. rmsd 3.21167e+02 1.30414e+01 1.96880e-04 DD step 759999 load imb.: force 40.9% Step Time Lambda 760000 15200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46003e+03 6.97930e+03 3.47296e+01 3.77199e+00 -5.81493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83972e+04 -1.20917e+04 -7.81604e+04 2.11820e+04 -5.69784e+04 Temperature Pressure (bar) Constr. rmsd 3.25052e+02 4.78608e+01 2.09584e-04 DD step 760999 load imb.: force 42.1% Step Time Lambda 761000 15220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48819e+03 7.05249e+03 2.85800e+01 4.56589e+00 -5.84351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80432e+04 -1.19939e+04 -7.78984e+04 2.06156e+04 -5.72828e+04 Temperature Pressure (bar) Constr. rmsd 3.16360e+02 -5.44608e+01 1.83969e-04 DD step 761999 load imb.: force 41.5% Step Time Lambda 762000 15240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42565e+03 6.98703e+03 4.25938e+01 3.63338e+00 -5.78950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83666e+04 -1.21296e+04 -7.79323e+04 2.09501e+04 -5.69823e+04 Temperature Pressure (bar) Constr. rmsd 3.21493e+02 -9.44191e+01 2.01190e-04 DD step 762999 load imb.: force 42.1% Step Time Lambda 763000 15260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49894e+03 7.12369e+03 3.08773e+01 3.19460e+00 -5.82044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83289e+04 -1.21455e+04 -7.80220e+04 2.10875e+04 -5.69346e+04 Temperature Pressure (bar) Constr. rmsd 3.23601e+02 7.16259e+01 1.98043e-04 DD step 763999 load imb.: force 41.4% Step Time Lambda 764000 15280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41110e+03 6.89950e+03 3.08226e+01 1.37685e+01 -5.82096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77033e+04 -1.20374e+04 -7.75951e+04 2.08716e+04 -5.67236e+04 Temperature Pressure (bar) Constr. rmsd 3.20288e+02 -1.87131e+02 1.82973e-04 DD step 764999 load imb.: force 44.2% Step Time Lambda 765000 15300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46890e+03 7.03807e+03 2.39882e+01 3.74944e+00 -5.87922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84257e+04 -1.21546e+04 -7.88378e+04 2.08992e+04 -5.79386e+04 Temperature Pressure (bar) Constr. rmsd 3.20712e+02 1.18463e+01 1.97450e-04 DD step 765999 load imb.: force 41.1% Step Time Lambda 766000 15320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30554e+03 6.87564e+03 3.52882e+01 2.05851e+00 -5.82856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83314e+04 -1.20452e+04 -7.84437e+04 2.08187e+04 -5.76250e+04 Temperature Pressure (bar) Constr. rmsd 3.19477e+02 -4.21517e+01 1.84119e-04 DD step 766999 load imb.: force 40.1% Step Time Lambda 767000 15340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44520e+03 6.73853e+03 5.89235e+01 3.88963e+00 -5.83119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76349e+04 -1.18403e+04 -7.75406e+04 2.06164e+04 -5.69242e+04 Temperature Pressure (bar) Constr. rmsd 3.16372e+02 -1.05266e+02 1.79144e-04 DD step 767999 load imb.: force 43.8% Step Time Lambda 768000 15360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31329e+03 7.11291e+03 4.90905e+01 4.55924e+00 -5.84823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87026e+04 -1.21893e+04 -7.88944e+04 2.04682e+04 -5.84261e+04 Temperature Pressure (bar) Constr. rmsd 3.14099e+02 1.15316e+02 1.86712e-04 DD step 768999 load imb.: force 42.9% Step Time Lambda 769000 15380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39365e+03 6.88678e+03 3.52241e+01 3.82347e+00 -5.83048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85151e+04 -1.21805e+04 -7.86809e+04 2.08625e+04 -5.78184e+04 Temperature Pressure (bar) Constr. rmsd 3.20148e+02 -4.72510e+01 1.97370e-04 DD step 769999 load imb.: force 41.2% Step Time Lambda 770000 15400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49239e+03 6.98607e+03 4.63546e+01 3.29817e+00 -5.80934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84034e+04 -1.21247e+04 -7.80935e+04 2.04597e+04 -5.76338e+04 Temperature Pressure (bar) Constr. rmsd 3.13968e+02 -6.58965e+01 1.90351e-04 DD step 770999 load imb.: force 41.7% Step Time Lambda 771000 15420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46663e+03 6.92745e+03 5.19491e+01 4.52582e+00 -5.82858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82081e+04 -1.20827e+04 -7.81262e+04 2.07761e+04 -5.73501e+04 Temperature Pressure (bar) Constr. rmsd 3.18823e+02 8.93102e+01 1.81396e-04 DD step 771999 load imb.: force 39.2% Step Time Lambda 772000 15440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37578e+03 6.85693e+03 2.94909e+01 4.02373e+00 -5.86509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79724e+04 -1.21201e+04 -7.84772e+04 2.08259e+04 -5.76513e+04 Temperature Pressure (bar) Constr. rmsd 3.19587e+02 -1.34114e+02 1.76024e-04 DD step 772999 load imb.: force 40.9% Step Time Lambda 773000 15460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40126e+03 6.90403e+03 3.05784e+01 8.50049e+00 -5.79218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80537e+04 -1.18881e+04 -7.75193e+04 2.07771e+04 -5.67422e+04 Temperature Pressure (bar) Constr. rmsd 3.18839e+02 1.63997e+02 1.83110e-04 DD step 773999 load imb.: force 42.5% Step Time Lambda 774000 15480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43827e+03 6.81760e+03 2.73633e+01 3.55737e+00 -5.85946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81769e+04 -1.19768e+04 -7.84615e+04 2.11494e+04 -5.73121e+04 Temperature Pressure (bar) Constr. rmsd 3.24552e+02 -9.52898e+01 1.92199e-04 DD step 774999 load imb.: force 42.6% Step Time Lambda 775000 15500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43970e+03 6.96819e+03 2.72931e+01 8.84602e+00 -5.84963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81905e+04 -1.21354e+04 -7.83781e+04 2.09509e+04 -5.74272e+04 Temperature Pressure (bar) Constr. rmsd 3.21506e+02 6.20146e+00 2.24657e-04 DD step 775999 load imb.: force 45.3% Step Time Lambda 776000 15520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21633e+03 6.95247e+03 2.85968e+01 2.05083e+00 -5.82497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84518e+04 -1.21791e+04 -7.86811e+04 2.11550e+04 -5.75261e+04 Temperature Pressure (bar) Constr. rmsd 3.24638e+02 -6.72749e+01 2.09942e-04 DD step 776999 load imb.: force 42.8% Step Time Lambda 777000 15540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45217e+03 6.95099e+03 3.80996e+01 3.61854e+00 -5.82853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83731e+04 -1.21259e+04 -7.83394e+04 2.13642e+04 -5.69752e+04 Temperature Pressure (bar) Constr. rmsd 3.27848e+02 -9.01535e+01 1.87329e-04 DD step 777999 load imb.: force 37.6% Step Time Lambda 778000 15560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48418e+03 6.73939e+03 3.13758e+01 3.90769e+00 -5.86149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79754e+04 -1.20104e+04 -7.83419e+04 2.10359e+04 -5.73059e+04 Temperature Pressure (bar) Constr. rmsd 3.22810e+02 5.81125e+01 1.85354e-04 DD step 778999 load imb.: force 44.9% Step Time Lambda 779000 15580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43896e+03 6.96381e+03 2.71306e+01 6.06270e+00 -5.80579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88388e+04 -1.21588e+04 -7.86195e+04 2.13844e+04 -5.72352e+04 Temperature Pressure (bar) Constr. rmsd 3.28157e+02 6.05877e+00 1.89198e-04 DD step 779999 load imb.: force 44.4% Step Time Lambda 780000 15600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41663e+03 6.98831e+03 2.58146e+01 5.54316e+00 -5.81617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86584e+04 -1.21081e+04 -7.84919e+04 2.05562e+04 -5.79357e+04 Temperature Pressure (bar) Constr. rmsd 3.15449e+02 -6.92458e+01 1.85816e-04 DD step 780999 load imb.: force 44.5% Step Time Lambda 781000 15620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20100e+03 6.97660e+03 3.85827e+01 2.49280e+00 -5.80194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82674e+04 -1.20101e+04 -7.80782e+04 2.10537e+04 -5.70245e+04 Temperature Pressure (bar) Constr. rmsd 3.23083e+02 1.22496e+01 2.16963e-04 DD step 781999 load imb.: force 39.2% Step Time Lambda 782000 15640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28828e+03 6.82239e+03 2.07687e+01 6.79625e+00 -5.85518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80037e+04 -1.20261e+04 -7.84433e+04 2.09113e+04 -5.75320e+04 Temperature Pressure (bar) Constr. rmsd 3.20898e+02 -9.13100e+01 1.92007e-04 DD step 782999 load imb.: force 39.9% Step Time Lambda 783000 15660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25145e+03 6.97829e+03 2.41683e+01 7.41108e+00 -5.85238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80739e+04 -1.19917e+04 -7.83281e+04 2.07690e+04 -5.75591e+04 Temperature Pressure (bar) Constr. rmsd 3.18714e+02 -1.20018e+02 1.98666e-04 DD step 783999 load imb.: force 42.7% Step Time Lambda 784000 15680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57061e+03 6.90804e+03 5.45858e+01 3.13383e+00 -5.81817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81666e+04 -1.20764e+04 -7.78883e+04 2.08985e+04 -5.69898e+04 Temperature Pressure (bar) Constr. rmsd 3.20701e+02 1.39826e+01 2.08719e-04 DD step 784999 load imb.: force 40.0% Step Time Lambda 785000 15700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41096e+03 6.90021e+03 5.35649e+01 4.86283e+00 -5.84697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81198e+04 -1.19911e+04 -7.82110e+04 2.05841e+04 -5.76269e+04 Temperature Pressure (bar) Constr. rmsd 3.15876e+02 -1.41079e+02 1.95037e-04 DD step 785999 load imb.: force 42.4% Step Time Lambda 786000 15720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49939e+03 6.88674e+03 3.42433e+01 3.84290e+00 -5.84871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82005e+04 -1.20334e+04 -7.82968e+04 2.10277e+04 -5.72691e+04 Temperature Pressure (bar) Constr. rmsd 3.22683e+02 -3.69381e+01 1.75337e-04 DD step 786999 load imb.: force 41.7% Step Time Lambda 787000 15740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48586e+03 6.89028e+03 2.69245e+01 1.34981e+01 -5.82934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82743e+04 -1.20562e+04 -7.82072e+04 2.08929e+04 -5.73143e+04 Temperature Pressure (bar) Constr. rmsd 3.20616e+02 5.49477e+01 1.86152e-04 DD step 787999 load imb.: force 42.0% Step Time Lambda 788000 15760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47966e+03 6.87443e+03 2.49281e+01 1.82842e+00 -5.85339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83500e+04 -1.19589e+04 -7.84619e+04 2.11704e+04 -5.72915e+04 Temperature Pressure (bar) Constr. rmsd 3.24874e+02 -2.22727e+01 2.04826e-04 DD step 788999 load imb.: force 44.5% Step Time Lambda 789000 15780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24333e+03 6.89882e+03 3.53191e+01 6.60557e+00 -5.82972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82668e+04 -1.19584e+04 -7.83384e+04 2.06676e+04 -5.76707e+04 Temperature Pressure (bar) Constr. rmsd 3.17159e+02 5.48259e+01 1.97845e-04 DD step 789999 load imb.: force 43.3% Step Time Lambda 790000 15800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22832e+03 7.19329e+03 2.74179e+01 3.69677e+00 -5.82571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86100e+04 -1.20871e+04 -7.85015e+04 2.10659e+04 -5.74356e+04 Temperature Pressure (bar) Constr. rmsd 3.23270e+02 -2.12052e+01 1.86210e-04 DD step 790999 load imb.: force 45.6% Step Time Lambda 791000 15820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48104e+03 6.81955e+03 2.84666e+01 9.59083e+00 -5.85070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80651e+04 -1.19819e+04 -7.82155e+04 2.06361e+04 -5.75794e+04 Temperature Pressure (bar) Constr. rmsd 3.16675e+02 7.31700e+01 1.84796e-04 DD step 791999 load imb.: force 45.0% Step Time Lambda 792000 15840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38482e+03 6.94418e+03 2.53447e+01 1.10162e+01 -5.84251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85529e+04 -1.19444e+04 -7.85571e+04 2.13918e+04 -5.71653e+04 Temperature Pressure (bar) Constr. rmsd 3.28272e+02 5.13502e+01 1.88916e-04 DD step 792999 load imb.: force 38.8% Step Time Lambda 793000 15860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41802e+03 6.66432e+03 2.83876e+01 3.97839e+00 -5.82705e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.74586e+04 -1.19685e+04 -7.75829e+04 2.09229e+04 -5.66600e+04 Temperature Pressure (bar) Constr. rmsd 3.21076e+02 -2.44748e+01 2.02233e-04 DD step 793999 load imb.: force 44.4% Step Time Lambda 794000 15880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48773e+03 7.02274e+03 3.07888e+01 4.21999e+00 -5.85116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84564e+04 -1.22955e+04 -7.87180e+04 2.07065e+04 -5.80115e+04 Temperature Pressure (bar) Constr. rmsd 3.17755e+02 8.47869e+00 1.95697e-04 DD step 794999 load imb.: force 40.7% Step Time Lambda 795000 15900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33044e+03 6.96324e+03 2.10491e+01 6.09505e+00 -5.85694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82105e+04 -1.21488e+04 -7.86079e+04 2.10664e+04 -5.75416e+04 Temperature Pressure (bar) Constr. rmsd 3.23277e+02 -5.38813e+01 2.08517e-04 DD step 795999 load imb.: force 38.2% Step Time Lambda 796000 15920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26814e+03 7.01597e+03 3.23879e+01 6.03788e+00 -5.83523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82232e+04 -1.20776e+04 -7.83306e+04 2.07261e+04 -5.76045e+04 Temperature Pressure (bar) Constr. rmsd 3.18056e+02 4.90153e+01 1.88514e-04 DD step 796999 load imb.: force 41.8% Step Time Lambda 797000 15940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50876e+03 7.00284e+03 2.60428e+01 3.01842e+00 -5.87419e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86458e+04 -1.21136e+04 -7.89606e+04 2.08413e+04 -5.81193e+04 Temperature Pressure (bar) Constr. rmsd 3.19824e+02 1.00933e+02 1.98474e-04 DD step 797999 load imb.: force 47.9% Step Time Lambda 798000 15960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43688e+03 7.02774e+03 3.07425e+01 1.03586e+01 -5.81683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83735e+04 -1.20571e+04 -7.80932e+04 2.08353e+04 -5.72579e+04 Temperature Pressure (bar) Constr. rmsd 3.19731e+02 -2.44415e+01 2.01162e-04 DD step 798999 load imb.: force 42.2% Step Time Lambda 799000 15980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35280e+03 7.13299e+03 4.94539e+01 4.42214e+00 -5.83626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83578e+04 -1.21112e+04 -7.82919e+04 2.07207e+04 -5.75712e+04 Temperature Pressure (bar) Constr. rmsd 3.17973e+02 -5.61401e+01 1.84838e-04 DD step 799999 load imb.: force 40.0% Step Time Lambda 800000 16000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58043e+03 7.04935e+03 5.41715e+01 5.61370e+00 -5.84184e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84745e+04 -1.23187e+04 -7.85220e+04 2.11477e+04 -5.73743e+04 Temperature Pressure (bar) Constr. rmsd 3.24525e+02 1.96070e+00 1.98178e-04 DD step 800999 load imb.: force 40.7% Step Time Lambda 801000 16020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35282e+03 7.01287e+03 3.27654e+01 1.32791e+00 -5.82390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83547e+04 -1.20647e+04 -7.82586e+04 2.07157e+04 -5.75429e+04 Temperature Pressure (bar) Constr. rmsd 3.17896e+02 4.62614e+01 1.94450e-04 DD step 801999 load imb.: force 41.4% Step Time Lambda 802000 16040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28831e+03 6.87313e+03 4.04220e+01 3.91932e+00 -5.81280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84488e+04 -1.20619e+04 -7.84329e+04 2.10193e+04 -5.74136e+04 Temperature Pressure (bar) Constr. rmsd 3.22555e+02 -2.00528e+01 1.85614e-04 DD step 802999 load imb.: force 45.3% Step Time Lambda 803000 16060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48784e+03 6.98637e+03 3.31394e+01 1.13934e+01 -5.83383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82805e+04 -1.21714e+04 -7.82715e+04 2.09375e+04 -5.73340e+04 Temperature Pressure (bar) Constr. rmsd 3.21300e+02 1.09826e+01 2.01442e-04 DD step 803999 load imb.: force 45.6% Step Time Lambda 804000 16080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34966e+03 7.02803e+03 3.74833e+01 4.70635e+00 -5.84812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85256e+04 -1.21609e+04 -7.87478e+04 2.08233e+04 -5.79245e+04 Temperature Pressure (bar) Constr. rmsd 3.19547e+02 -7.48444e+00 1.90524e-04 DD step 804999 load imb.: force 40.8% Step Time Lambda 805000 16100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38662e+03 7.10072e+03 2.04013e+01 8.68834e+00 -5.79519e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83947e+04 -1.22128e+04 -7.80430e+04 2.10567e+04 -5.69863e+04 Temperature Pressure (bar) Constr. rmsd 3.23129e+02 -4.81121e+01 1.82166e-04 DD step 805999 load imb.: force 41.0% Step Time Lambda 806000 16120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50730e+03 7.09115e+03 3.61584e+01 1.30297e+01 -5.85115e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89889e+04 -1.22942e+04 -7.91470e+04 2.05075e+04 -5.86395e+04 Temperature Pressure (bar) Constr. rmsd 3.14701e+02 4.80760e+01 1.99665e-04 DD step 806999 load imb.: force 40.5% Step Time Lambda 807000 16140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39974e+03 6.85728e+03 2.64497e+01 9.14310e+00 -5.85365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82631e+04 -1.21154e+04 -7.86224e+04 2.11882e+04 -5.74342e+04 Temperature Pressure (bar) Constr. rmsd 3.25146e+02 -6.57221e+01 2.02951e-04 DD step 807999 load imb.: force 43.6% Step Time Lambda 808000 16160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.69775e+03 7.11599e+03 3.67679e+01 1.05052e+01 -5.91749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83937e+04 -1.22717e+04 -7.89793e+04 2.10418e+04 -5.79375e+04 Temperature Pressure (bar) Constr. rmsd 3.22901e+02 -1.57102e+02 1.96298e-04 DD step 808999 load imb.: force 40.5% Step Time Lambda 809000 16180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38051e+03 6.86250e+03 2.34834e+01 4.25569e+00 -5.82473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82395e+04 -1.20731e+04 -7.82891e+04 2.10447e+04 -5.72445e+04 Temperature Pressure (bar) Constr. rmsd 3.22944e+02 5.77641e+01 1.84503e-04 DD step 809999 load imb.: force 41.1% Step Time Lambda 810000 16200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48202e+03 7.06747e+03 3.62037e+01 9.71291e+00 -5.82963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83299e+04 -1.21374e+04 -7.81682e+04 2.06119e+04 -5.75563e+04 Temperature Pressure (bar) Constr. rmsd 3.16303e+02 1.71652e+01 1.86261e-04 DD step 810999 load imb.: force 43.9% Step Time Lambda 811000 16220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38928e+03 6.92614e+03 2.51318e+01 6.21661e+00 -5.76056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84774e+04 -1.20743e+04 -7.78105e+04 2.05889e+04 -5.72216e+04 Temperature Pressure (bar) Constr. rmsd 3.15951e+02 -4.83328e+01 1.97528e-04 DD step 811999 load imb.: force 44.0% Step Time Lambda 812000 16240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43460e+03 6.91635e+03 2.97267e+01 7.09529e+00 -5.82835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82625e+04 -1.20179e+04 -7.81761e+04 2.11811e+04 -5.69950e+04 Temperature Pressure (bar) Constr. rmsd 3.25038e+02 -1.07685e+01 1.95313e-04 DD step 812999 load imb.: force 40.5% Step Time Lambda 813000 16260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54852e+03 6.97207e+03 3.50603e+01 6.91279e+00 -5.87871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86007e+04 -1.21180e+04 -7.89433e+04 2.00758e+04 -5.88675e+04 Temperature Pressure (bar) Constr. rmsd 3.08076e+02 -1.39308e+02 1.80476e-04 DD step 813999 load imb.: force 40.6% Step Time Lambda 814000 16280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37393e+03 7.00359e+03 3.44505e+01 1.54135e+01 -5.77121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82338e+04 -1.22103e+04 -7.77288e+04 2.06772e+04 -5.70516e+04 Temperature Pressure (bar) Constr. rmsd 3.17306e+02 -8.92193e+01 1.91941e-04 DD step 814999 load imb.: force 39.4% Step Time Lambda 815000 16300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38019e+03 7.01865e+03 2.08291e+01 4.18526e+00 -5.86720e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80929e+04 -1.20999e+04 -7.84409e+04 2.14046e+04 -5.70364e+04 Temperature Pressure (bar) Constr. rmsd 3.28467e+02 1.16433e+01 2.07507e-04 DD step 815999 load imb.: force 47.8% Step Time Lambda 816000 16320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28660e+03 7.15067e+03 5.01050e+01 6.13760e+00 -5.87244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83777e+04 -1.20078e+04 -7.86163e+04 2.09201e+04 -5.76962e+04 Temperature Pressure (bar) Constr. rmsd 3.21034e+02 -4.93853e+01 2.02340e-04 DD step 816999 load imb.: force 42.6% Step Time Lambda 817000 16340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55972e+03 7.02433e+03 2.90654e+01 4.62496e+00 -5.86465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84090e+04 -1.21058e+04 -7.85436e+04 2.07001e+04 -5.78435e+04 Temperature Pressure (bar) Constr. rmsd 3.17657e+02 1.01926e+02 1.90259e-04 DD step 817999 load imb.: force 44.4% Step Time Lambda 818000 16360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49173e+03 6.98971e+03 4.48640e+01 3.06520e+00 -5.83269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82735e+04 -1.20195e+04 -7.80905e+04 2.06510e+04 -5.74395e+04 Temperature Pressure (bar) Constr. rmsd 3.16903e+02 7.72464e+00 1.78521e-04 DD step 818999 load imb.: force 41.9% Step Time Lambda 819000 16380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55496e+03 7.05856e+03 2.31414e+01 1.64230e+00 -5.80966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81808e+04 -1.20994e+04 -7.77385e+04 2.06132e+04 -5.71253e+04 Temperature Pressure (bar) Constr. rmsd 3.16324e+02 1.14414e+01 1.83136e-04 DD step 819999 load imb.: force 41.1% Step Time Lambda 820000 16400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44596e+03 7.16132e+03 3.72609e+01 7.99203e+00 -5.89968e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81332e+04 -1.20227e+04 -7.85002e+04 2.06055e+04 -5.78946e+04 Temperature Pressure (bar) Constr. rmsd 3.16206e+02 6.61673e+00 1.94742e-04 DD step 820999 load imb.: force 39.5% Step Time Lambda 821000 16420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23902e+03 7.14539e+03 2.89266e+01 1.13209e+01 -5.84258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84479e+04 -1.19311e+04 -7.83802e+04 2.06274e+04 -5.77528e+04 Temperature Pressure (bar) Constr. rmsd 3.16542e+02 4.60252e+01 1.90196e-04 DD step 821999 load imb.: force 39.5% Step Time Lambda 822000 16440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61816e+03 6.90432e+03 4.22882e+01 3.69623e+00 -5.87416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79313e+04 -1.20555e+04 -7.81598e+04 2.07017e+04 -5.74581e+04 Temperature Pressure (bar) Constr. rmsd 3.17682e+02 8.44717e+01 2.06272e-04 DD step 822999 load imb.: force 37.9% Step Time Lambda 823000 16460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48564e+03 7.18722e+03 3.20306e+01 3.48117e+00 -5.88713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88593e+04 -1.22814e+04 -7.93036e+04 2.07332e+04 -5.85704e+04 Temperature Pressure (bar) Constr. rmsd 3.18164e+02 -6.63409e+01 1.66268e-04 DD step 823999 load imb.: force 44.7% Step Time Lambda 824000 16480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48601e+03 6.90173e+03 2.58309e+01 5.25518e+00 -5.86114e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85165e+04 -1.21074e+04 -7.88165e+04 2.07487e+04 -5.80678e+04 Temperature Pressure (bar) Constr. rmsd 3.18403e+02 -1.29850e+02 2.03210e-04 DD step 824999 load imb.: force 42.0% Step Time Lambda 825000 16500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55905e+03 6.99160e+03 2.52274e+01 7.21437e+00 -5.82921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84590e+04 -1.22343e+04 -7.84023e+04 2.13665e+04 -5.70358e+04 Temperature Pressure (bar) Constr. rmsd 3.27883e+02 -4.05328e+01 2.01094e-04 DD step 825999 load imb.: force 40.5% Step Time Lambda 826000 16520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44415e+03 6.86669e+03 2.67732e+01 4.52481e+00 -5.83617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84684e+04 -1.21676e+04 -7.86556e+04 2.09891e+04 -5.76665e+04 Temperature Pressure (bar) Constr. rmsd 3.22092e+02 3.53452e+01 1.92506e-04 DD step 826999 load imb.: force 41.2% Step Time Lambda 827000 16540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34767e+03 6.91094e+03 5.30241e+01 4.29485e+00 -5.85980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80236e+04 -1.20080e+04 -7.83136e+04 2.09486e+04 -5.73651e+04 Temperature Pressure (bar) Constr. rmsd 3.21470e+02 -6.64840e+01 1.98218e-04 DD step 827999 load imb.: force 46.0% Step Time Lambda 828000 16560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32952e+03 6.90130e+03 4.51904e+01 6.36933e+00 -5.86768e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80290e+04 -1.20902e+04 -7.85136e+04 2.11347e+04 -5.73789e+04 Temperature Pressure (bar) Constr. rmsd 3.24326e+02 6.99707e+01 2.10378e-04 DD step 828999 load imb.: force 41.9% Step Time Lambda 829000 16580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37631e+03 6.92316e+03 3.23285e+01 2.44663e+00 -5.85527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84014e+04 -1.20601e+04 -7.86800e+04 2.06172e+04 -5.80629e+04 Temperature Pressure (bar) Constr. rmsd 3.16384e+02 -1.80620e+01 1.94202e-04 DD step 829999 load imb.: force 43.0% Step Time Lambda 830000 16600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53208e+03 7.14576e+03 3.91109e+01 3.61881e+00 -5.90008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83568e+04 -1.21235e+04 -7.87605e+04 2.09426e+04 -5.78180e+04 Temperature Pressure (bar) Constr. rmsd 3.21378e+02 -3.16385e+01 1.98550e-04 DD step 830999 load imb.: force 42.3% Step Time Lambda 831000 16620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24106e+03 6.85820e+03 2.37846e+01 2.37099e+00 -5.82517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80537e+04 -1.19516e+04 -7.81316e+04 2.11439e+04 -5.69877e+04 Temperature Pressure (bar) Constr. rmsd 3.24467e+02 7.41048e+01 2.13733e-04 DD step 831999 load imb.: force 40.6% Step Time Lambda 832000 16640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35627e+03 6.99001e+03 1.99998e+01 2.89218e+00 -5.86580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83023e+04 -1.20919e+04 -7.86830e+04 2.07507e+04 -5.79323e+04 Temperature Pressure (bar) Constr. rmsd 3.18433e+02 9.19361e+01 2.07079e-04 DD step 832999 load imb.: force 43.0% Step Time Lambda 833000 16660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54120e+03 6.86566e+03 3.41427e+01 7.25674e+00 -5.88740e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82948e+04 -1.21780e+04 -7.88986e+04 2.07082e+04 -5.81904e+04 Temperature Pressure (bar) Constr. rmsd 3.17781e+02 -1.31727e+02 1.91092e-04 DD step 833999 load imb.: force 39.1% Step Time Lambda 834000 16680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30056e+03 7.08110e+03 5.59040e+01 9.76847e+00 -5.83679e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82892e+04 -1.21627e+04 -7.83724e+04 2.09307e+04 -5.74418e+04 Temperature Pressure (bar) Constr. rmsd 3.21195e+02 -5.68800e+00 2.07840e-04 DD step 834999 load imb.: force 43.7% Step Time Lambda 835000 16700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58566e+03 6.88713e+03 4.71030e+01 4.25716e+00 -5.80372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88363e+04 -1.22616e+04 -7.86109e+04 2.12406e+04 -5.73703e+04 Temperature Pressure (bar) Constr. rmsd 3.25952e+02 3.07809e+01 1.97484e-04 DD step 835999 load imb.: force 45.0% Step Time Lambda 836000 16720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31038e+03 7.01322e+03 2.71450e+01 1.43282e+01 -5.82345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86043e+04 -1.21614e+04 -7.86352e+04 2.09155e+04 -5.77197e+04 Temperature Pressure (bar) Constr. rmsd 3.20962e+02 -2.25856e+01 2.00199e-04 DD step 836999 load imb.: force 41.2% Step Time Lambda 837000 16740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48784e+03 7.08727e+03 3.59469e+01 3.81415e+00 -5.80319e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81722e+04 -1.21271e+04 -7.77164e+04 2.08122e+04 -5.69042e+04 Temperature Pressure (bar) Constr. rmsd 3.19377e+02 5.05706e+01 1.92636e-04 DD step 837999 load imb.: force 41.2% Step Time Lambda 838000 16760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21983e+03 7.15105e+03 2.70670e+01 9.37215e+00 -5.82170e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85740e+04 -1.20931e+04 -7.84768e+04 2.06867e+04 -5.77901e+04 Temperature Pressure (bar) Constr. rmsd 3.17451e+02 -5.87718e+01 1.88275e-04 DD step 838999 load imb.: force 42.6% Step Time Lambda 839000 16780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39699e+03 7.18295e+03 3.65000e+01 5.65652e+00 -5.84732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86237e+04 -1.21381e+04 -7.86129e+04 2.04254e+04 -5.81875e+04 Temperature Pressure (bar) Constr. rmsd 3.13442e+02 -1.56870e+00 1.98572e-04 DD step 839999 load imb.: force 43.8% Step Time Lambda 840000 16800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49300e+03 7.11595e+03 3.83094e+01 3.84297e+00 -5.84379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86206e+04 -1.20125e+04 -7.84198e+04 2.09195e+04 -5.75003e+04 Temperature Pressure (bar) Constr. rmsd 3.21024e+02 3.01208e+01 2.04593e-04 DD step 840999 load imb.: force 39.1% Step Time Lambda 841000 16820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40519e+03 6.99836e+03 4.96502e+01 5.38071e+00 -5.86587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79950e+04 -1.20137e+04 -7.82089e+04 2.09715e+04 -5.72374e+04 Temperature Pressure (bar) Constr. rmsd 3.21822e+02 -4.76945e+01 2.12485e-04 DD step 841999 load imb.: force 42.5% Step Time Lambda 842000 16840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35418e+03 6.98892e+03 3.84716e+01 6.05654e+00 -5.83657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82906e+04 -1.22185e+04 -7.84871e+04 2.14281e+04 -5.70590e+04 Temperature Pressure (bar) Constr. rmsd 3.28829e+02 -1.08440e+01 2.16802e-04 DD step 842999 load imb.: force 45.1% Step Time Lambda 843000 16860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35415e+03 7.05923e+03 4.69487e+01 1.98256e+00 -5.88619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85269e+04 -1.21245e+04 -7.90510e+04 2.09558e+04 -5.80952e+04 Temperature Pressure (bar) Constr. rmsd 3.21580e+02 -3.64081e+01 2.05619e-04 DD step 843999 load imb.: force 43.3% Step Time Lambda 844000 16880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28454e+03 6.93398e+03 4.83319e+01 3.51037e+00 -5.84823e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80670e+04 -1.20861e+04 -7.83650e+04 2.07833e+04 -5.75817e+04 Temperature Pressure (bar) Constr. rmsd 3.18934e+02 -1.26912e+01 1.89898e-04 DD step 844999 load imb.: force 42.0% Step Time Lambda 845000 16900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45994e+03 7.04429e+03 4.22411e+01 4.09207e+00 -5.83412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84159e+04 -1.19083e+04 -7.81148e+04 2.09790e+04 -5.71358e+04 Temperature Pressure (bar) Constr. rmsd 3.21936e+02 4.23990e+01 1.86795e-04 DD step 845999 load imb.: force 42.7% Step Time Lambda 846000 16920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35149e+03 6.90458e+03 5.18813e+01 3.67127e+00 -5.82218e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82055e+04 -1.20167e+04 -7.81323e+04 2.08619e+04 -5.72705e+04 Temperature Pressure (bar) Constr. rmsd 3.20139e+02 -5.94292e+01 1.72886e-04 DD step 846999 load imb.: force 43.9% Step Time Lambda 847000 16940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38913e+03 7.07598e+03 4.69836e+01 2.76022e+00 -5.87375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86253e+04 -1.21544e+04 -7.90024e+04 2.07873e+04 -5.82151e+04 Temperature Pressure (bar) Constr. rmsd 3.18995e+02 4.49445e+01 1.88574e-04 DD step 847999 load imb.: force 43.0% Step Time Lambda 848000 16960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33927e+03 6.98178e+03 2.47835e+01 1.53479e+01 -5.82676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85255e+04 -1.21307e+04 -7.85626e+04 2.09328e+04 -5.76299e+04 Temperature Pressure (bar) Constr. rmsd 3.21228e+02 4.29281e+01 1.89922e-04 DD step 848999 load imb.: force 41.2% Step Time Lambda 849000 16980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49441e+03 7.12713e+03 2.67341e+01 9.31098e+00 -5.87996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81190e+04 -1.20362e+04 -7.82973e+04 2.09395e+04 -5.73578e+04 Temperature Pressure (bar) Constr. rmsd 3.21331e+02 -3.66009e+00 1.86687e-04 DD step 849999 load imb.: force 40.6% Step Time Lambda 850000 17000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50107e+03 6.99015e+03 4.22438e+01 2.76793e+00 -5.85387e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81733e+04 -1.21856e+04 -7.83614e+04 2.11885e+04 -5.71729e+04 Temperature Pressure (bar) Constr. rmsd 3.25152e+02 6.85936e+01 1.96921e-04 DD step 850999 load imb.: force 41.7% Step Time Lambda 851000 17020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44864e+03 6.95869e+03 4.18955e+01 8.82623e+00 -5.85797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84636e+04 -1.21602e+04 -7.87454e+04 2.05305e+04 -5.82150e+04 Temperature Pressure (bar) Constr. rmsd 3.15054e+02 -2.56728e+01 1.84277e-04 DD step 851999 load imb.: force 42.0% Step Time Lambda 852000 17040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47267e+03 7.00052e+03 3.79450e+01 3.18998e+00 -5.87864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82726e+04 -1.21276e+04 -7.86723e+04 2.07747e+04 -5.78976e+04 Temperature Pressure (bar) Constr. rmsd 3.18802e+02 1.69353e+01 2.02770e-04 DD step 852999 load imb.: force 44.9% Step Time Lambda 853000 17060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46038e+03 6.89902e+03 3.65927e+01 4.18970e+00 -5.85983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82009e+04 -1.20854e+04 -7.84844e+04 2.09131e+04 -5.75713e+04 Temperature Pressure (bar) Constr. rmsd 3.20926e+02 1.66472e+02 2.01121e-04 DD step 853999 load imb.: force 47.7% Step Time Lambda 854000 17080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22505e+03 7.16070e+03 3.50936e+01 9.43977e+00 -5.76440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86864e+04 -1.22190e+04 -7.81191e+04 2.07489e+04 -5.73701e+04 Temperature Pressure (bar) Constr. rmsd 3.18406e+02 -5.33749e+01 1.98551e-04 DD step 854999 load imb.: force 43.0% Step Time Lambda 855000 17100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11490e+03 6.87989e+03 3.17689e+01 4.02896e+00 -5.83589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79937e+04 -1.20007e+04 -7.83227e+04 2.05758e+04 -5.77470e+04 Temperature Pressure (bar) Constr. rmsd 3.15749e+02 3.60008e+01 1.90176e-04 Writing checkpoint, step 855580 at Wed Nov 26 12:30:34 2014 DD step 855999 load imb.: force 44.0% Step Time Lambda 856000 17120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40354e+03 7.03165e+03 3.27117e+01 8.97006e+00 -5.88676e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83693e+04 -1.20925e+04 -7.88525e+04 2.07844e+04 -5.80681e+04 Temperature Pressure (bar) Constr. rmsd 3.18950e+02 1.61724e+01 1.82184e-04 DD step 856999 load imb.: force 39.1% Step Time Lambda 857000 17140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36889e+03 7.05920e+03 3.10223e+01 4.11123e+00 -5.81502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84238e+04 -1.21917e+04 -7.83025e+04 2.07475e+04 -5.75550e+04 Temperature Pressure (bar) Constr. rmsd 3.18384e+02 -3.80208e+00 1.77792e-04 DD step 857999 load imb.: force 46.6% Step Time Lambda 858000 17160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54893e+03 6.83535e+03 4.09761e+01 8.50230e+00 -5.86481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79495e+04 -1.20266e+04 -7.81904e+04 2.11816e+04 -5.70088e+04 Temperature Pressure (bar) Constr. rmsd 3.25046e+02 -2.80579e+01 1.96270e-04 DD step 858999 load imb.: force 45.1% Step Time Lambda 859000 17180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38656e+03 6.93163e+03 1.91585e+01 7.09218e+00 -5.83566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82054e+04 -1.20333e+04 -7.82509e+04 2.07692e+04 -5.74816e+04 Temperature Pressure (bar) Constr. rmsd 3.18717e+02 -3.17993e+01 1.93069e-04 DD step 859999 load imb.: force 43.3% Step Time Lambda 860000 17200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53613e+03 7.03404e+03 2.84262e+01 1.11625e+01 -5.86173e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87584e+04 -1.22752e+04 -7.90412e+04 2.13194e+04 -5.77218e+04 Temperature Pressure (bar) Constr. rmsd 3.27161e+02 -7.13150e+01 2.03236e-04 DD step 860999 load imb.: force 46.0% Step Time Lambda 861000 17220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43585e+03 6.77023e+03 3.77602e+01 4.33171e+00 -5.83422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80371e+04 -1.20523e+04 -7.81835e+04 2.11375e+04 -5.70460e+04 Temperature Pressure (bar) Constr. rmsd 3.24369e+02 -2.46205e+01 2.03705e-04 DD step 861999 load imb.: force 48.5% Step Time Lambda 862000 17240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65336e+03 6.66176e+03 4.68626e+01 5.70057e+00 -5.85239e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78112e+04 -1.20515e+04 -7.80189e+04 2.06823e+04 -5.73366e+04 Temperature Pressure (bar) Constr. rmsd 3.17383e+02 -8.49202e+01 1.79121e-04 DD step 862999 load imb.: force 48.0% Step Time Lambda 863000 17260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33295e+03 7.05333e+03 3.98824e+01 3.00552e+00 -5.82256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88001e+04 -1.20661e+04 -7.86627e+04 2.13236e+04 -5.73391e+04 Temperature Pressure (bar) Constr. rmsd 3.27225e+02 2.28669e+01 1.83135e-04 DD step 863999 load imb.: force 42.0% Step Time Lambda 864000 17280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41550e+03 6.85772e+03 3.04077e+01 6.70108e+00 -5.79092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81928e+04 -1.20034e+04 -7.77950e+04 2.10314e+04 -5.67636e+04 Temperature Pressure (bar) Constr. rmsd 3.22741e+02 9.75169e-01 1.88622e-04 DD step 864999 load imb.: force 43.1% Step Time Lambda 865000 17300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60610e+03 6.90307e+03 3.12284e+01 7.58214e+00 -5.84477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84964e+04 -1.21039e+04 -7.84999e+04 2.09605e+04 -5.75394e+04 Temperature Pressure (bar) Constr. rmsd 3.21653e+02 1.00567e+02 1.77356e-04 DD step 865999 load imb.: force 47.5% Step Time Lambda 866000 17320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40781e+03 7.04177e+03 7.02918e+01 4.25266e+00 -5.85995e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85931e+04 -1.21188e+04 -7.87873e+04 2.07018e+04 -5.80855e+04 Temperature Pressure (bar) Constr. rmsd 3.17683e+02 -8.42124e+00 1.93555e-04 DD step 866999 load imb.: force 42.8% Step Time Lambda 867000 17340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28605e+03 6.86680e+03 4.80770e+01 4.00240e+00 -5.81799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84766e+04 -1.19033e+04 -7.83548e+04 2.10133e+04 -5.73416e+04 Temperature Pressure (bar) Constr. rmsd 3.22463e+02 1.02149e+02 2.15359e-04 DD step 867999 load imb.: force 43.5% Step Time Lambda 868000 17360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26650e+03 7.19731e+03 3.37636e+01 4.67364e+00 -5.83229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85394e+04 -1.21887e+04 -7.85487e+04 2.11394e+04 -5.74094e+04 Temperature Pressure (bar) Constr. rmsd 3.24398e+02 -1.58676e+01 2.07210e-04 DD step 868999 load imb.: force 45.9% Step Time Lambda 869000 17380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31698e+03 7.09258e+03 4.90505e+01 4.64246e+00 -5.80655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85474e+04 -1.21793e+04 -7.83290e+04 2.11407e+04 -5.71883e+04 Temperature Pressure (bar) Constr. rmsd 3.24418e+02 -1.22869e+02 1.89486e-04 DD step 869999 load imb.: force 43.0% Step Time Lambda 870000 17400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39576e+03 6.97975e+03 3.71047e+01 1.29947e+01 -5.82515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80339e+04 -1.21014e+04 -7.79612e+04 2.08138e+04 -5.71474e+04 Temperature Pressure (bar) Constr. rmsd 3.19401e+02 -8.87637e+00 1.90808e-04 DD step 870999 load imb.: force 40.5% Step Time Lambda 871000 17420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44706e+03 6.97758e+03 4.53726e+01 9.47340e+00 -5.84788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84507e+04 -1.20893e+04 -7.85394e+04 2.10446e+04 -5.74947e+04 Temperature Pressure (bar) Constr. rmsd 3.22944e+02 -4.41219e+00 1.95843e-04 DD step 871999 load imb.: force 41.7% Step Time Lambda 872000 17440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40610e+03 6.94783e+03 2.17375e+01 7.20787e+00 -5.85969e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80896e+04 -1.20200e+04 -7.83235e+04 2.11865e+04 -5.71370e+04 Temperature Pressure (bar) Constr. rmsd 3.25121e+02 1.20983e+02 1.88275e-04 DD step 872999 load imb.: force 42.4% Step Time Lambda 873000 17460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34607e+03 7.06741e+03 4.66645e+01 8.00647e+00 -5.86560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84783e+04 -1.20430e+04 -7.87091e+04 2.06837e+04 -5.80255e+04 Temperature Pressure (bar) Constr. rmsd 3.17404e+02 1.40477e+01 1.91241e-04 DD step 873999 load imb.: force 41.0% Step Time Lambda 874000 17480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44355e+03 6.99797e+03 4.85982e+01 5.51189e+00 -5.84133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82447e+04 -1.22341e+04 -7.83964e+04 2.10793e+04 -5.73171e+04 Temperature Pressure (bar) Constr. rmsd 3.23476e+02 -5.42536e+01 2.07018e-04 DD step 874999 load imb.: force 43.7% Step Time Lambda 875000 17500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33374e+03 6.94440e+03 3.61871e+01 5.17482e+00 -5.83730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81163e+04 -1.19547e+04 -7.81245e+04 2.07268e+04 -5.73977e+04 Temperature Pressure (bar) Constr. rmsd 3.18067e+02 -3.52420e+01 1.99868e-04 DD step 875999 load imb.: force 46.6% Step Time Lambda 876000 17520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46932e+03 6.97134e+03 3.65316e+01 5.15730e+00 -5.85071e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82612e+04 -1.20447e+04 -7.83306e+04 2.08435e+04 -5.74872e+04 Temperature Pressure (bar) Constr. rmsd 3.19857e+02 -4.15196e+01 1.98051e-04 DD step 876999 load imb.: force 45.0% Step Time Lambda 877000 17540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27374e+03 6.90487e+03 2.08562e+01 7.62386e+00 -5.82531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79594e+04 -1.20266e+04 -7.80321e+04 2.04877e+04 -5.75443e+04 Temperature Pressure (bar) Constr. rmsd 3.14398e+02 3.01722e+00 1.97331e-04 DD step 877999 load imb.: force 41.0% Step Time Lambda 878000 17560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39855e+03 6.98574e+03 2.29160e+01 1.32450e+01 -5.87494e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80573e+04 -1.20889e+04 -7.84752e+04 2.09619e+04 -5.75133e+04 Temperature Pressure (bar) Constr. rmsd 3.21674e+02 -7.75361e+01 1.88430e-04 DD step 878999 load imb.: force 41.0% Step Time Lambda 879000 17580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25861e+03 6.84749e+03 1.97600e+01 6.65906e+00 -5.83773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81800e+04 -1.19773e+04 -7.84021e+04 2.10754e+04 -5.73266e+04 Temperature Pressure (bar) Constr. rmsd 3.23417e+02 -4.41392e+01 2.12345e-04 DD step 879999 load imb.: force 41.1% Step Time Lambda 880000 17600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38228e+03 6.97216e+03 3.30928e+01 5.50369e+00 -5.82509e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82631e+04 -1.20666e+04 -7.81876e+04 2.10630e+04 -5.71246e+04 Temperature Pressure (bar) Constr. rmsd 3.23226e+02 -5.47363e+00 2.00842e-04 DD step 880999 load imb.: force 47.1% Step Time Lambda 881000 17620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30935e+03 7.12556e+03 2.94798e+01 4.35565e+00 -5.81236e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84714e+04 -1.21870e+04 -7.83132e+04 2.06715e+04 -5.76417e+04 Temperature Pressure (bar) Constr. rmsd 3.17218e+02 7.08582e+01 1.94663e-04 DD step 881999 load imb.: force 43.9% Step Time Lambda 882000 17640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32902e+03 6.99153e+03 4.50798e+01 3.83027e+00 -5.81539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85358e+04 -1.21071e+04 -7.84273e+04 2.10593e+04 -5.73680e+04 Temperature Pressure (bar) Constr. rmsd 3.23169e+02 2.59274e+01 2.07020e-04 DD step 882999 load imb.: force 47.6% Step Time Lambda 883000 17660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46941e+03 7.05980e+03 3.07490e+01 4.27381e+00 -5.85320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81963e+04 -1.20452e+04 -7.82093e+04 2.07503e+04 -5.74590e+04 Temperature Pressure (bar) Constr. rmsd 3.18427e+02 -1.52965e+02 1.87363e-04 DD step 883999 load imb.: force 45.1% Step Time Lambda 884000 17680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45842e+03 6.83587e+03 2.52610e+01 1.82724e+00 -5.76234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82396e+04 -1.19392e+04 -7.74809e+04 2.12267e+04 -5.62542e+04 Temperature Pressure (bar) Constr. rmsd 3.25738e+02 1.94211e+01 1.96213e-04 DD step 884999 load imb.: force 41.7% Step Time Lambda 885000 17700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48609e+03 6.89428e+03 2.59354e+01 2.13554e+00 -5.83965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80286e+04 -1.20605e+04 -7.80772e+04 2.05687e+04 -5.75085e+04 Temperature Pressure (bar) Constr. rmsd 3.15640e+02 -4.53437e+01 1.82577e-04 DD step 885999 load imb.: force 42.4% Step Time Lambda 886000 17720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43084e+03 6.87374e+03 2.80654e+01 6.95630e+00 -5.82596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85289e+04 -1.20528e+04 -7.85017e+04 2.09339e+04 -5.75679e+04 Temperature Pressure (bar) Constr. rmsd 3.21244e+02 2.33450e+01 1.93014e-04 DD step 886999 load imb.: force 43.0% Step Time Lambda 887000 17740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59196e+03 6.90620e+03 2.27883e+01 3.07350e+00 -5.82656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82194e+04 -1.21687e+04 -7.81297e+04 2.11834e+04 -5.69463e+04 Temperature Pressure (bar) Constr. rmsd 3.25073e+02 8.85334e+01 1.98120e-04 DD step 887999 load imb.: force 42.5% Step Time Lambda 888000 17760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37958e+03 6.96529e+03 4.43914e+01 2.33303e+00 -5.82959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82815e+04 -1.21101e+04 -7.82959e+04 2.11327e+04 -5.71633e+04 Temperature Pressure (bar) Constr. rmsd 3.24295e+02 1.21150e+01 1.95345e-04 DD step 888999 load imb.: force 41.1% Step Time Lambda 889000 17780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34310e+03 7.04414e+03 3.08360e+01 5.04256e+00 -5.79107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83611e+04 -1.21369e+04 -7.79857e+04 2.09446e+04 -5.70411e+04 Temperature Pressure (bar) Constr. rmsd 3.21409e+02 1.14874e+02 1.94542e-04 DD step 889999 load imb.: force 42.7% Step Time Lambda 890000 17800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48643e+03 6.96991e+03 3.75566e+01 9.82697e+00 -5.84561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83833e+04 -1.20810e+04 -7.84168e+04 2.10232e+04 -5.73935e+04 Temperature Pressure (bar) Constr. rmsd 3.22615e+02 -6.07874e+01 1.87116e-04 DD step 890999 load imb.: force 43.3% Step Time Lambda 891000 17820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34383e+03 7.05800e+03 3.33625e+01 9.75987e+00 -5.79150e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86607e+04 -1.20307e+04 -7.81614e+04 2.06705e+04 -5.74909e+04 Temperature Pressure (bar) Constr. rmsd 3.17203e+02 -2.21684e+01 2.02244e-04 DD step 891999 load imb.: force 43.4% Step Time Lambda 892000 17840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40993e+03 6.89471e+03 5.77155e+01 5.39042e+00 -5.83671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81256e+04 -1.21160e+04 -7.82411e+04 2.11164e+04 -5.71246e+04 Temperature Pressure (bar) Constr. rmsd 3.24046e+02 4.04106e+01 1.98697e-04 DD step 892999 load imb.: force 40.7% Step Time Lambda 893000 17860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.55261e+03 6.99124e+03 4.09713e+01 3.82417e+00 -5.78686e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85092e+04 -1.21060e+04 -7.78951e+04 2.12675e+04 -5.66276e+04 Temperature Pressure (bar) Constr. rmsd 3.26364e+02 -6.01321e+01 2.00210e-04 DD step 893999 load imb.: force 45.0% Step Time Lambda 894000 17880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42570e+03 6.89609e+03 3.68133e+01 8.40886e+00 -5.82005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86541e+04 -1.22432e+04 -7.87308e+04 2.09123e+04 -5.78186e+04 Temperature Pressure (bar) Constr. rmsd 3.20913e+02 -3.78363e+00 1.90730e-04 DD step 894999 load imb.: force 41.1% Step Time Lambda 895000 17900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41134e+03 6.91369e+03 3.34920e+01 3.98743e+00 -5.79967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82539e+04 -1.19253e+04 -7.78134e+04 2.09145e+04 -5.68988e+04 Temperature Pressure (bar) Constr. rmsd 3.20947e+02 3.69612e+01 1.91717e-04 DD step 895999 load imb.: force 46.2% Step Time Lambda 896000 17920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36820e+03 7.02202e+03 3.68038e+01 7.76796e+00 -5.83427e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84305e+04 -1.21240e+04 -7.84624e+04 2.06553e+04 -5.78071e+04 Temperature Pressure (bar) Constr. rmsd 3.16970e+02 5.64322e+01 2.23159e-04 DD step 896999 load imb.: force 48.1% Step Time Lambda 897000 17940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50920e+03 6.95598e+03 2.74368e+01 1.26281e+01 -5.83791e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84449e+04 -1.21394e+04 -7.84582e+04 2.11956e+04 -5.72626e+04 Temperature Pressure (bar) Constr. rmsd 3.25261e+02 1.13879e+02 2.17665e-04 DD step 897999 load imb.: force 44.8% Step Time Lambda 898000 17960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57049e+03 6.99698e+03 4.84510e+01 3.51462e+00 -5.83697e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82302e+04 -1.21351e+04 -7.81156e+04 2.08352e+04 -5.72804e+04 Temperature Pressure (bar) Constr. rmsd 3.19730e+02 2.84068e+00 1.89233e-04 DD step 898999 load imb.: force 44.9% Step Time Lambda 899000 17980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34818e+03 6.92830e+03 5.26000e+01 4.30316e+00 -5.80086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84652e+04 -1.21574e+04 -7.82979e+04 2.07715e+04 -5.75264e+04 Temperature Pressure (bar) Constr. rmsd 3.18752e+02 1.24247e+02 1.80743e-04 DD step 899999 load imb.: force 47.0% Step Time Lambda 900000 18000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64091e+03 6.99407e+03 3.37364e+01 2.67636e+00 -5.86356e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85236e+04 -1.21534e+04 -7.86412e+04 2.09527e+04 -5.76885e+04 Temperature Pressure (bar) Constr. rmsd 3.21534e+02 -6.40669e+01 1.82673e-04 DD step 900999 load imb.: force 46.5% Step Time Lambda 901000 18020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35541e+03 6.92772e+03 3.35877e+01 5.54598e+00 -5.86864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81643e+04 -1.20842e+04 -7.86126e+04 2.07074e+04 -5.79052e+04 Temperature Pressure (bar) Constr. rmsd 3.17769e+02 1.68576e+01 1.75696e-04 DD step 901999 load imb.: force 46.5% Step Time Lambda 902000 18040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.60604e+03 7.04594e+03 3.22263e+01 2.84741e+00 -5.85238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86943e+04 -1.22909e+04 -7.88220e+04 2.10686e+04 -5.77534e+04 Temperature Pressure (bar) Constr. rmsd 3.23311e+02 -7.74744e+01 2.01132e-04 DD step 902999 load imb.: force 47.6% Step Time Lambda 903000 18060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32861e+03 6.98337e+03 3.04017e+01 2.64859e+00 -5.85316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81627e+04 -1.20721e+04 -7.84214e+04 2.10043e+04 -5.74171e+04 Temperature Pressure (bar) Constr. rmsd 3.22325e+02 5.90255e+01 1.96670e-04 DD step 903999 load imb.: force 49.5% Step Time Lambda 904000 18080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42015e+03 7.02059e+03 6.06919e+01 4.20643e+00 -5.84202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84030e+04 -1.22303e+04 -7.85478e+04 2.10443e+04 -5.75035e+04 Temperature Pressure (bar) Constr. rmsd 3.22940e+02 2.30524e+01 1.89411e-04 DD step 904999 load imb.: force 47.5% Step Time Lambda 905000 18100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.54949e+03 6.90633e+03 4.41654e+01 3.64764e+00 -5.88064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86546e+04 -1.22233e+04 -7.91807e+04 2.11704e+04 -5.80102e+04 Temperature Pressure (bar) Constr. rmsd 3.24875e+02 4.81857e+01 1.98351e-04 DD step 905999 load imb.: force 40.1% Step Time Lambda 906000 18120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38599e+03 6.90112e+03 2.93307e+01 7.94591e+00 -5.85583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81429e+04 -1.21796e+04 -7.85565e+04 2.09862e+04 -5.75703e+04 Temperature Pressure (bar) Constr. rmsd 3.22047e+02 2.12366e+00 1.98103e-04 DD step 906999 load imb.: force 41.1% Step Time Lambda 907000 18140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61151e+03 6.94216e+03 2.67974e+01 1.26832e+01 -5.83003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85464e+04 -1.21988e+04 -7.84523e+04 2.09686e+04 -5.74837e+04 Temperature Pressure (bar) Constr. rmsd 3.21777e+02 -2.83124e+00 2.00092e-04 DD step 907999 load imb.: force 44.1% Step Time Lambda 908000 18160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40681e+03 7.21681e+03 1.93515e+01 2.30394e+00 -5.85418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.89496e+04 -1.21564e+04 -7.90024e+04 2.09681e+04 -5.80343e+04 Temperature Pressure (bar) Constr. rmsd 3.21770e+02 -6.03025e+01 1.98956e-04 DD step 908999 load imb.: force 43.1% Step Time Lambda 909000 18180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44466e+03 6.86178e+03 5.29939e+01 4.62521e+00 -5.81685e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85132e+04 -1.21210e+04 -7.84387e+04 2.09518e+04 -5.74868e+04 Temperature Pressure (bar) Constr. rmsd 3.21520e+02 -7.18218e+01 1.92423e-04 DD step 909999 load imb.: force 43.5% Step Time Lambda 910000 18200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53071e+03 7.01625e+03 5.45045e+01 7.67714e+00 -5.82972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80280e+04 -1.22157e+04 -7.79318e+04 2.05792e+04 -5.73526e+04 Temperature Pressure (bar) Constr. rmsd 3.15801e+02 -9.34413e+01 1.95296e-04 DD step 910999 load imb.: force 43.8% Step Time Lambda 911000 18220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28622e+03 6.85969e+03 4.43431e+01 1.22992e+00 -5.84741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83464e+04 -1.19820e+04 -7.86110e+04 2.11014e+04 -5.75096e+04 Temperature Pressure (bar) Constr. rmsd 3.23815e+02 1.55368e+01 1.93604e-04 DD step 911999 load imb.: force 42.4% Step Time Lambda 912000 18240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.73418e+03 6.93966e+03 2.04652e+01 9.34220e+00 -5.84063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80878e+04 -1.21906e+04 -7.79811e+04 2.10091e+04 -5.69720e+04 Temperature Pressure (bar) Constr. rmsd 3.22399e+02 2.85186e+01 1.96756e-04 DD step 912999 load imb.: force 40.5% Step Time Lambda 913000 18260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44081e+03 6.95906e+03 2.98391e+01 5.95503e+00 -5.80857e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82793e+04 -1.20494e+04 -7.79787e+04 2.11442e+04 -5.68345e+04 Temperature Pressure (bar) Constr. rmsd 3.24472e+02 -1.01386e+01 1.89436e-04 DD step 913999 load imb.: force 43.4% Step Time Lambda 914000 18280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39668e+03 6.95328e+03 4.45213e+01 5.56696e+00 -5.80529e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87626e+04 -1.21629e+04 -7.85784e+04 2.07381e+04 -5.78403e+04 Temperature Pressure (bar) Constr. rmsd 3.18239e+02 -2.66715e+01 1.96286e-04 DD step 914999 load imb.: force 46.0% Step Time Lambda 915000 18300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21693e+03 7.01127e+03 2.63078e+01 7.16937e+00 -5.81841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86132e+04 -1.20361e+04 -7.85717e+04 2.11970e+04 -5.73747e+04 Temperature Pressure (bar) Constr. rmsd 3.25283e+02 6.23603e+00 1.98321e-04 DD step 915999 load imb.: force 44.1% Step Time Lambda 916000 18320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47482e+03 6.81562e+03 2.10564e+01 3.50068e+00 -5.83518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80346e+04 -1.19461e+04 -7.80176e+04 2.10972e+04 -5.69204e+04 Temperature Pressure (bar) Constr. rmsd 3.23750e+02 6.65951e+01 2.15462e-04 DD step 916999 load imb.: force 43.1% Step Time Lambda 917000 18340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43339e+03 7.07912e+03 4.88314e+01 5.18752e+00 -5.86977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85647e+04 -1.20190e+04 -7.87148e+04 2.08433e+04 -5.78715e+04 Temperature Pressure (bar) Constr. rmsd 3.19854e+02 8.97035e+01 2.03748e-04 DD step 917999 load imb.: force 45.8% Step Time Lambda 918000 18360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21881e+03 7.07907e+03 3.36486e+01 6.46373e+00 -5.81382e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86153e+04 -1.20274e+04 -7.84429e+04 2.07468e+04 -5.76961e+04 Temperature Pressure (bar) Constr. rmsd 3.18373e+02 -6.33034e+01 1.93728e-04 DD step 918999 load imb.: force 44.8% Step Time Lambda 919000 18380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46780e+03 6.90310e+03 4.45842e+01 4.26960e+00 -5.83914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86429e+04 -1.21514e+04 -7.87660e+04 2.09122e+04 -5.78538e+04 Temperature Pressure (bar) Constr. rmsd 3.20911e+02 4.72635e+01 1.78197e-04 DD step 919999 load imb.: force 43.4% Step Time Lambda 920000 18400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35440e+03 6.94636e+03 4.76710e+01 2.42465e+00 -5.85043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77060e+04 -1.18760e+04 -7.77355e+04 2.09631e+04 -5.67724e+04 Temperature Pressure (bar) Constr. rmsd 3.21692e+02 6.19098e+00 1.75421e-04 DD step 920999 load imb.: force 44.8% Step Time Lambda 921000 18420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.30277e+03 6.94816e+03 2.74802e+01 7.70553e+00 -5.82669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86163e+04 -1.20860e+04 -7.86831e+04 2.09472e+04 -5.77358e+04 Temperature Pressure (bar) Constr. rmsd 3.21449e+02 3.52147e+01 1.88090e-04 DD step 921999 load imb.: force 42.4% Step Time Lambda 922000 18440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47026e+03 7.17681e+03 3.79309e+01 1.19396e+01 -5.86611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84637e+04 -1.21251e+04 -7.85529e+04 2.08758e+04 -5.76771e+04 Temperature Pressure (bar) Constr. rmsd 3.20353e+02 1.71293e+00 2.00490e-04 DD step 922999 load imb.: force 43.4% Step Time Lambda 923000 18460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40889e+03 6.96397e+03 3.66601e+01 1.56601e+01 -5.86661e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83340e+04 -1.21376e+04 -7.87125e+04 2.07402e+04 -5.79723e+04 Temperature Pressure (bar) Constr. rmsd 3.18272e+02 -3.66809e+01 1.85398e-04 DD step 923999 load imb.: force 44.4% Step Time Lambda 924000 18480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31114e+03 6.88808e+03 2.62382e+01 5.06804e+00 -5.86055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82756e+04 -1.20536e+04 -7.87042e+04 2.10294e+04 -5.76748e+04 Temperature Pressure (bar) Constr. rmsd 3.22710e+02 6.20107e+01 1.97932e-04 DD step 924999 load imb.: force 39.7% Step Time Lambda 925000 18500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56560e+03 6.99746e+03 2.18309e+01 1.82586e+00 -5.83618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79645e+04 -1.21877e+04 -7.79273e+04 2.08205e+04 -5.71067e+04 Temperature Pressure (bar) Constr. rmsd 3.19505e+02 1.96680e+01 1.75057e-04 DD step 925999 load imb.: force 45.4% Step Time Lambda 926000 18520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33211e+03 6.81762e+03 3.04434e+01 1.11115e+01 -5.84594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85465e+04 -1.20520e+04 -7.88665e+04 2.11363e+04 -5.77302e+04 Temperature Pressure (bar) Constr. rmsd 3.24350e+02 7.15162e+01 1.94890e-04 DD step 926999 load imb.: force 44.7% Step Time Lambda 927000 18540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.64486e+03 6.93918e+03 6.43015e+01 1.25959e+01 -5.85614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88573e+04 -1.20833e+04 -7.88410e+04 2.10664e+04 -5.77746e+04 Temperature Pressure (bar) Constr. rmsd 3.23278e+02 1.33525e+02 1.98008e-04 DD step 927999 load imb.: force 50.4% Step Time Lambda 928000 18560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52157e+03 7.24939e+03 2.75308e+01 4.39873e+00 -5.82538e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.90201e+04 -1.22250e+04 -7.86960e+04 2.10281e+04 -5.76679e+04 Temperature Pressure (bar) Constr. rmsd 3.22690e+02 4.88922e+01 2.08435e-04 DD step 928999 load imb.: force 41.8% Step Time Lambda 929000 18580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44704e+03 7.16124e+03 4.45087e+01 6.41124e+00 -5.81320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87964e+04 -1.22091e+04 -7.84784e+04 2.09931e+04 -5.74853e+04 Temperature Pressure (bar) Constr. rmsd 3.22154e+02 -8.30741e+00 2.13960e-04 DD step 929999 load imb.: force 44.8% Step Time Lambda 930000 18600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51554e+03 6.97272e+03 3.71808e+01 2.39913e+00 -5.85106e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82133e+04 -1.20490e+04 -7.82450e+04 2.06415e+04 -5.76035e+04 Temperature Pressure (bar) Constr. rmsd 3.16758e+02 -4.02635e+01 1.88475e-04 DD step 930999 load imb.: force 44.3% Step Time Lambda 931000 18620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59350e+03 7.03880e+03 3.27468e+01 6.91572e+00 -5.90329e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84831e+04 -1.21417e+04 -7.89858e+04 2.09471e+04 -5.80387e+04 Temperature Pressure (bar) Constr. rmsd 3.21447e+02 5.92134e+01 2.05144e-04 DD step 931999 load imb.: force 49.3% Step Time Lambda 932000 18640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35277e+03 6.84391e+03 3.00581e+01 1.22288e+01 -5.87719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81196e+04 -1.20714e+04 -7.87239e+04 2.07604e+04 -5.79635e+04 Temperature Pressure (bar) Constr. rmsd 3.18582e+02 5.01778e+01 1.82229e-04 DD step 932999 load imb.: force 44.4% Step Time Lambda 933000 18660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50612e+03 6.88268e+03 2.54061e+01 5.12993e+00 -5.83089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81630e+04 -1.21562e+04 -7.82088e+04 2.08067e+04 -5.74021e+04 Temperature Pressure (bar) Constr. rmsd 3.19292e+02 -9.92704e+01 1.89223e-04 DD step 933999 load imb.: force 43.7% Step Time Lambda 934000 18680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.36731e+03 6.91785e+03 2.42642e+01 5.95847e+00 -5.83905e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82851e+04 -1.20682e+04 -7.84284e+04 2.07325e+04 -5.76959e+04 Temperature Pressure (bar) Constr. rmsd 3.18154e+02 2.66424e+01 1.80766e-04 DD step 934999 load imb.: force 43.5% Step Time Lambda 935000 18700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49624e+03 6.79584e+03 2.53535e+01 6.23632e+00 -5.88297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81873e+04 -1.21115e+04 -7.88048e+04 2.06717e+04 -5.81331e+04 Temperature Pressure (bar) Constr. rmsd 3.17221e+02 6.02917e+00 1.82108e-04 DD step 935999 load imb.: force 44.5% Step Time Lambda 936000 18720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56842e+03 7.01151e+03 4.97735e+01 9.05493e+00 -5.85630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83583e+04 -1.21373e+04 -7.84198e+04 2.08096e+04 -5.76102e+04 Temperature Pressure (bar) Constr. rmsd 3.19337e+02 -4.18358e-01 1.95532e-04 DD step 936999 load imb.: force 44.6% Step Time Lambda 937000 18740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47839e+03 7.07628e+03 2.93805e+01 6.84190e+00 -5.75981e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86008e+04 -1.21023e+04 -7.77103e+04 2.05072e+04 -5.72031e+04 Temperature Pressure (bar) Constr. rmsd 3.14696e+02 -5.25818e+01 1.98262e-04 DD step 937999 load imb.: force 42.4% Step Time Lambda 938000 18760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43569e+03 6.72133e+03 3.95115e+01 8.92060e+00 -5.83950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80744e+04 -1.19518e+04 -7.82158e+04 2.08662e+04 -5.73496e+04 Temperature Pressure (bar) Constr. rmsd 3.20205e+02 -7.00419e+01 1.96983e-04 DD step 938999 load imb.: force 44.5% Step Time Lambda 939000 18780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42407e+03 7.02480e+03 5.40245e+01 4.99072e+00 -5.82344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84592e+04 -1.22425e+04 -7.84283e+04 2.07952e+04 -5.76330e+04 Temperature Pressure (bar) Constr. rmsd 3.19117e+02 -2.23725e+01 1.88197e-04 DD step 939999 load imb.: force 41.3% Step Time Lambda 940000 18800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39919e+03 6.93105e+03 4.06598e+01 1.04260e+01 -5.73640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86118e+04 -1.20206e+04 -7.76150e+04 2.09811e+04 -5.66339e+04 Temperature Pressure (bar) Constr. rmsd 3.21969e+02 -2.69683e+01 1.97674e-04 DD step 940999 load imb.: force 45.1% Step Time Lambda 941000 18820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35564e+03 7.05822e+03 2.75509e+01 9.31741e+00 -5.81952e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82766e+04 -1.20922e+04 -7.81133e+04 2.07888e+04 -5.73245e+04 Temperature Pressure (bar) Constr. rmsd 3.19018e+02 1.25120e+02 1.93568e-04 DD step 941999 load imb.: force 43.5% Step Time Lambda 942000 18840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25104e+03 6.89624e+03 3.71999e+01 9.45983e+00 -5.82917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79704e+04 -1.19905e+04 -7.80586e+04 2.14280e+04 -5.66306e+04 Temperature Pressure (bar) Constr. rmsd 3.28827e+02 1.12835e+02 1.97436e-04 DD step 942999 load imb.: force 41.9% Step Time Lambda 943000 18860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31503e+03 7.01559e+03 3.16071e+01 1.51130e+00 -5.82623e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85728e+04 -1.20620e+04 -7.85334e+04 2.08436e+04 -5.76897e+04 Temperature Pressure (bar) Constr. rmsd 3.19859e+02 1.06880e+02 2.03818e-04 DD step 943999 load imb.: force 43.4% Step Time Lambda 944000 18880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67341e+03 7.00974e+03 2.81345e+01 2.72233e+00 -5.88507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83139e+04 -1.21598e+04 -7.86104e+04 2.10289e+04 -5.75815e+04 Temperature Pressure (bar) Constr. rmsd 3.22702e+02 2.25452e+01 2.14323e-04 DD step 944999 load imb.: force 42.9% Step Time Lambda 945000 18900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52894e+03 7.04008e+03 3.68517e+01 1.70729e+00 -5.83389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84523e+04 -1.20566e+04 -7.82401e+04 2.08674e+04 -5.73727e+04 Temperature Pressure (bar) Constr. rmsd 3.20225e+02 -8.26602e+00 1.94560e-04 DD step 945999 load imb.: force 45.6% Step Time Lambda 946000 18920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44954e+03 7.17279e+03 4.27645e+01 9.77603e+00 -5.84836e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84833e+04 -1.22275e+04 -7.85195e+04 2.08365e+04 -5.76830e+04 Temperature Pressure (bar) Constr. rmsd 3.19751e+02 4.58609e+01 1.96338e-04 DD step 946999 load imb.: force 46.5% Step Time Lambda 947000 18940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51515e+03 6.88483e+03 2.74458e+01 6.63807e+00 -5.77741e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85045e+04 -1.22879e+04 -7.81324e+04 2.11374e+04 -5.69950e+04 Temperature Pressure (bar) Constr. rmsd 3.24367e+02 -7.30140e+01 2.08666e-04 DD step 947999 load imb.: force 43.7% Step Time Lambda 948000 18960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57321e+03 7.10176e+03 4.18035e+01 2.89168e+00 -5.84117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83499e+04 -1.22142e+04 -7.82561e+04 2.11016e+04 -5.71545e+04 Temperature Pressure (bar) Constr. rmsd 3.23819e+02 3.28258e+01 1.87295e-04 DD step 948999 load imb.: force 44.3% Step Time Lambda 949000 18980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.52628e+03 7.05199e+03 2.52781e+01 9.26609e+00 -5.83399e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82220e+04 -1.22839e+04 -7.82330e+04 2.06643e+04 -5.75687e+04 Temperature Pressure (bar) Constr. rmsd 3.17108e+02 9.42516e+00 1.98126e-04 DD step 949999 load imb.: force 43.0% Step Time Lambda 950000 19000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27604e+03 7.15402e+03 3.03782e+01 4.82471e+00 -5.84561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83631e+04 -1.20921e+04 -7.84460e+04 2.04912e+04 -5.79548e+04 Temperature Pressure (bar) Constr. rmsd 3.14452e+02 -6.10196e+01 1.99266e-04 DD step 950999 load imb.: force 45.0% Step Time Lambda 951000 19020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61589e+03 6.78952e+03 3.36317e+01 4.79745e+00 -5.83559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78823e+04 -1.20338e+04 -7.78281e+04 2.11143e+04 -5.67139e+04 Temperature Pressure (bar) Constr. rmsd 3.24012e+02 4.18471e+01 1.99059e-04 DD step 951999 load imb.: force 45.8% Step Time Lambda 952000 19040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41122e+03 6.98150e+03 6.01819e+01 7.35920e+00 -5.81153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82479e+04 -1.21482e+04 -7.80511e+04 2.08732e+04 -5.71779e+04 Temperature Pressure (bar) Constr. rmsd 3.20313e+02 -4.94066e+01 1.99700e-04 DD step 952999 load imb.: force 45.1% Step Time Lambda 953000 19060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51449e+03 6.98439e+03 4.93481e+01 6.22021e+00 -5.84673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84066e+04 -1.21421e+04 -7.84615e+04 2.09774e+04 -5.74841e+04 Temperature Pressure (bar) Constr. rmsd 3.21912e+02 5.59282e+01 2.10362e-04 DD step 953999 load imb.: force 43.2% Step Time Lambda 954000 19080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43671e+03 7.02888e+03 3.30061e+01 6.24316e+00 -5.86314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83798e+04 -1.21754e+04 -7.86817e+04 2.11366e+04 -5.75451e+04 Temperature Pressure (bar) Constr. rmsd 3.24356e+02 -2.19215e+01 2.13464e-04 DD step 954999 load imb.: force 39.9% Step Time Lambda 955000 19100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28336e+03 6.96300e+03 2.02624e+01 1.64675e+01 -5.83250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.78979e+04 -1.19562e+04 -7.78961e+04 2.11869e+04 -5.67091e+04 Temperature Pressure (bar) Constr. rmsd 3.25128e+02 -1.10774e+00 1.91040e-04 DD step 955999 load imb.: force 42.9% Step Time Lambda 956000 19120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.61646e+03 6.73122e+03 3.04502e+01 5.75716e+00 -5.83472e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84855e+04 -1.22054e+04 -7.86542e+04 2.12472e+04 -5.74070e+04 Temperature Pressure (bar) Constr. rmsd 3.26052e+02 5.36778e+00 2.00343e-04 DD step 956999 load imb.: force 46.1% Step Time Lambda 957000 19140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24895e+03 6.97251e+03 2.71600e+01 3.92243e+00 -5.85034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84298e+04 -1.20946e+04 -7.87753e+04 2.02554e+04 -5.85199e+04 Temperature Pressure (bar) Constr. rmsd 3.10832e+02 3.77138e+01 1.74629e-04 DD step 957999 load imb.: force 43.6% Step Time Lambda 958000 19160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44477e+03 6.75279e+03 2.75037e+01 7.83932e+00 -5.83244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81379e+04 -1.20238e+04 -7.82532e+04 2.08214e+04 -5.74319e+04 Temperature Pressure (bar) Constr. rmsd 3.19518e+02 2.23432e+01 1.89495e-04 DD step 958999 load imb.: force 38.6% Step Time Lambda 959000 19180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29902e+03 7.10832e+03 5.29958e+01 1.71086e+00 -5.79977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86713e+04 -1.21762e+04 -7.83831e+04 2.06298e+04 -5.77533e+04 Temperature Pressure (bar) Constr. rmsd 3.16578e+02 -4.79841e+01 2.00529e-04 DD step 959999 load imb.: force 42.3% Step Time Lambda 960000 19200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50194e+03 7.11074e+03 5.07476e+01 1.95248e+00 -5.83368e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84758e+04 -1.21977e+04 -7.83450e+04 2.11284e+04 -5.72165e+04 Temperature Pressure (bar) Constr. rmsd 3.24230e+02 -2.47525e+00 1.96118e-04 DD step 960999 load imb.: force 45.3% Step Time Lambda 961000 19220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35684e+03 7.08946e+03 3.39103e+01 5.02002e+00 -5.81092e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83737e+04 -1.21136e+04 -7.81112e+04 2.09345e+04 -5.71767e+04 Temperature Pressure (bar) Constr. rmsd 3.21254e+02 3.03957e+01 1.87590e-04 DD step 961999 load imb.: force 44.4% Step Time Lambda 962000 19240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27088e+03 7.09760e+03 3.33882e+01 4.95994e+00 -5.86216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85347e+04 -1.22404e+04 -7.89898e+04 2.06560e+04 -5.83338e+04 Temperature Pressure (bar) Constr. rmsd 3.16980e+02 1.69555e+01 1.94938e-04 DD step 962999 load imb.: force 47.2% Step Time Lambda 963000 19260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22965e+03 6.94402e+03 2.56064e+01 7.03308e+00 -5.81754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84452e+04 -1.19791e+04 -7.83934e+04 2.06270e+04 -5.77664e+04 Temperature Pressure (bar) Constr. rmsd 3.16536e+02 7.69599e+01 1.83653e-04 DD step 963999 load imb.: force 43.4% Step Time Lambda 964000 19280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42886e+03 6.86779e+03 2.65384e+01 4.88390e+00 -5.82611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80218e+04 -1.21346e+04 -7.80894e+04 2.13241e+04 -5.67653e+04 Temperature Pressure (bar) Constr. rmsd 3.27233e+02 -1.56059e+02 1.94621e-04 DD step 964999 load imb.: force 45.3% Step Time Lambda 965000 19300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50005e+03 6.92248e+03 2.02518e+01 6.07157e+00 -5.87285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81941e+04 -1.21017e+04 -7.85754e+04 2.05942e+04 -5.79812e+04 Temperature Pressure (bar) Constr. rmsd 3.16032e+02 -1.05338e+02 1.82108e-04 DD step 965999 load imb.: force 41.5% Step Time Lambda 966000 19320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39217e+03 7.04339e+03 5.15424e+01 3.37469e+00 -5.80024e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83070e+04 -1.21553e+04 -7.79742e+04 2.11231e+04 -5.68511e+04 Temperature Pressure (bar) Constr. rmsd 3.24149e+02 1.65386e+01 2.17706e-04 DD step 966999 load imb.: force 41.9% Step Time Lambda 967000 19340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40043e+03 7.03337e+03 2.87748e+01 5.23629e+00 -5.82639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86217e+04 -1.20674e+04 -7.84852e+04 2.07755e+04 -5.77096e+04 Temperature Pressure (bar) Constr. rmsd 3.18814e+02 -2.99125e+01 1.80932e-04 DD step 967999 load imb.: force 44.6% Step Time Lambda 968000 19360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42834e+03 6.93911e+03 4.05353e+01 3.07121e+00 -5.85907e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83343e+04 -1.21299e+04 -7.86438e+04 2.06663e+04 -5.79775e+04 Temperature Pressure (bar) Constr. rmsd 3.17139e+02 -6.49247e+01 1.74804e-04 DD step 968999 load imb.: force 43.0% Step Time Lambda 969000 19380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41746e+03 6.76577e+03 3.78951e+01 7.58171e+00 -5.80990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80462e+04 -1.18890e+04 -7.78054e+04 2.11640e+04 -5.66414e+04 Temperature Pressure (bar) Constr. rmsd 3.24776e+02 1.85148e+01 1.96366e-04 DD step 969999 load imb.: force 42.8% Step Time Lambda 970000 19400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65523e+03 6.96135e+03 5.63098e+01 5.81948e+00 -5.84717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87199e+04 -1.21507e+04 -7.86636e+04 2.09249e+04 -5.77387e+04 Temperature Pressure (bar) Constr. rmsd 3.21106e+02 -4.18563e+01 1.92315e-04 DD step 970999 load imb.: force 41.6% Step Time Lambda 971000 19420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51902e+03 6.90075e+03 4.38976e+01 3.38134e+00 -5.82941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82345e+04 -1.19773e+04 -7.80389e+04 2.08500e+04 -5.71889e+04 Temperature Pressure (bar) Constr. rmsd 3.19957e+02 3.51072e+01 1.82621e-04 DD step 971999 load imb.: force 41.0% Step Time Lambda 972000 19440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67086e+03 7.06356e+03 2.44021e+01 2.22315e+00 -5.82008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85747e+04 -1.22196e+04 -7.82341e+04 2.07187e+04 -5.75154e+04 Temperature Pressure (bar) Constr. rmsd 3.17942e+02 4.21560e+00 1.92271e-04 DD step 972999 load imb.: force 43.4% Step Time Lambda 973000 19460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29572e+03 6.95138e+03 4.83188e+01 5.23368e-01 -5.82842e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82683e+04 -1.20292e+04 -7.82858e+04 2.07821e+04 -5.75037e+04 Temperature Pressure (bar) Constr. rmsd 3.18915e+02 7.78364e+01 1.86554e-04 DD step 973999 load imb.: force 44.0% Step Time Lambda 974000 19480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.59315e+03 6.98719e+03 3.78199e+01 2.87416e+00 -5.84422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82003e+04 -1.22128e+04 -7.82343e+04 2.12661e+04 -5.69682e+04 Temperature Pressure (bar) Constr. rmsd 3.26342e+02 2.57262e+01 2.11243e-04 DD step 974999 load imb.: force 43.3% Step Time Lambda 975000 19500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44974e+03 6.97032e+03 4.56111e+01 4.55495e+00 -5.80990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84443e+04 -1.21869e+04 -7.82599e+04 2.11792e+04 -5.70808e+04 Temperature Pressure (bar) Constr. rmsd 3.25009e+02 -8.14246e+01 1.89661e-04 DD step 975999 load imb.: force 43.4% Step Time Lambda 976000 19520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39677e+03 6.98709e+03 2.56259e+01 3.37413e+00 -5.81492e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86850e+04 -1.21112e+04 -7.85326e+04 2.07145e+04 -5.78180e+04 Temperature Pressure (bar) Constr. rmsd 3.17879e+02 7.90554e+01 2.01289e-04 DD step 976999 load imb.: force 42.8% Step Time Lambda 977000 19540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51803e+03 6.89872e+03 2.62887e+01 1.00650e+01 -5.83164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80853e+04 -1.20990e+04 -7.80477e+04 2.07104e+04 -5.73373e+04 Temperature Pressure (bar) Constr. rmsd 3.17815e+02 9.49202e+01 1.84932e-04 DD step 977999 load imb.: force 41.4% Step Time Lambda 978000 19560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.47672e+03 6.83441e+03 3.44569e+01 1.74711e+01 -5.86229e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81476e+04 -1.21898e+04 -7.85972e+04 2.07203e+04 -5.78770e+04 Temperature Pressure (bar) Constr. rmsd 3.17966e+02 -1.53309e+01 1.89137e-04 DD step 978999 load imb.: force 43.0% Step Time Lambda 979000 19580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40243e+03 7.05055e+03 3.33299e+01 2.72019e+00 -5.89761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82726e+04 -1.21030e+04 -7.88627e+04 2.07581e+04 -5.81045e+04 Temperature Pressure (bar) Constr. rmsd 3.18548e+02 -3.35991e+01 1.81571e-04 DD step 979999 load imb.: force 42.2% Step Time Lambda 980000 19600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46067e+03 6.91628e+03 4.96122e+01 8.34247e+00 -5.88700e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81419e+04 -1.20857e+04 -7.86628e+04 2.05585e+04 -5.81043e+04 Temperature Pressure (bar) Constr. rmsd 3.15484e+02 -4.95388e+01 1.85917e-04 DD step 980999 load imb.: force 43.4% Step Time Lambda 981000 19620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27289e+03 7.02482e+03 3.75796e+01 6.35571e+00 -5.89125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82112e+04 -1.21409e+04 -7.89230e+04 2.06941e+04 -5.82289e+04 Temperature Pressure (bar) Constr. rmsd 3.17565e+02 -4.87481e+01 1.83772e-04 DD step 981999 load imb.: force 42.3% Step Time Lambda 982000 19640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34346e+03 6.88453e+03 5.05112e+01 7.23748e+00 -5.82458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83544e+04 -1.21412e+04 -7.84556e+04 2.09812e+04 -5.74743e+04 Temperature Pressure (bar) Constr. rmsd 3.21971e+02 3.15327e+01 1.92038e-04 DD step 982999 load imb.: force 42.3% Step Time Lambda 983000 19660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38814e+03 6.80113e+03 4.07625e+01 1.82649e+00 -5.86855e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79815e+04 -1.19792e+04 -7.84143e+04 2.08243e+04 -5.75900e+04 Temperature Pressure (bar) Constr. rmsd 3.19562e+02 1.78962e+01 1.82899e-04 DD step 983999 load imb.: force 41.8% Step Time Lambda 984000 19680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34805e+03 6.91072e+03 4.84767e+01 6.61020e+00 -5.84951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83151e+04 -1.20536e+04 -7.85499e+04 2.09708e+04 -5.75791e+04 Temperature Pressure (bar) Constr. rmsd 3.21811e+02 4.74411e+01 1.87087e-04 DD step 984999 load imb.: force 43.6% Step Time Lambda 985000 19700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48953e+03 6.79916e+03 3.86536e+01 6.95688e+00 -5.84130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85057e+04 -1.20741e+04 -7.86585e+04 2.01199e+04 -5.85387e+04 Temperature Pressure (bar) Constr. rmsd 3.08753e+02 -6.18231e+01 1.99748e-04 DD step 985999 load imb.: force 47.3% Step Time Lambda 986000 19720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51510e+03 7.02928e+03 5.06721e+01 1.42441e+00 -5.87008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86243e+04 -1.22161e+04 -7.89448e+04 2.08305e+04 -5.81143e+04 Temperature Pressure (bar) Constr. rmsd 3.19658e+02 -1.43524e+01 1.87110e-04 DD step 986999 load imb.: force 41.7% Step Time Lambda 987000 19740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.56336e+03 6.96217e+03 4.18399e+01 3.23582e+00 -5.90906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83640e+04 -1.21044e+04 -7.89885e+04 2.09380e+04 -5.80505e+04 Temperature Pressure (bar) Constr. rmsd 3.21307e+02 -9.96531e+00 1.86632e-04 DD step 987999 load imb.: force 41.5% Step Time Lambda 988000 19760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39408e+03 6.72994e+03 3.08901e+01 6.56499e+00 -5.83307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85033e+04 -1.21382e+04 -7.88108e+04 2.09174e+04 -5.78933e+04 Temperature Pressure (bar) Constr. rmsd 3.20992e+02 1.75872e+01 1.93230e-04 DD step 988999 load imb.: force 44.3% Step Time Lambda 989000 19780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31955e+03 7.06430e+03 5.46017e+01 3.30640e+00 -5.85395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.77528e+04 -1.20817e+04 -7.79322e+04 2.06808e+04 -5.72514e+04 Temperature Pressure (bar) Constr. rmsd 3.17361e+02 -2.41979e+01 1.93476e-04 DD step 989999 load imb.: force 42.0% Step Time Lambda 990000 19800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49840e+03 7.02326e+03 5.52617e+01 6.64513e+00 -5.84302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80680e+04 -1.19142e+04 -7.78288e+04 2.09277e+04 -5.69011e+04 Temperature Pressure (bar) Constr. rmsd 3.21150e+02 -1.49817e+01 2.01637e-04 DD step 990999 load imb.: force 41.4% Step Time Lambda 991000 19820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43941e+03 7.06380e+03 5.13246e+01 9.45068e+00 -5.87883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87411e+04 -1.20384e+04 -7.90038e+04 2.10433e+04 -5.79605e+04 Temperature Pressure (bar) Constr. rmsd 3.22923e+02 3.88055e+01 1.99611e-04 DD step 991999 load imb.: force 42.5% Step Time Lambda 992000 19840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49474e+03 6.90903e+03 2.66134e+01 3.02328e+00 -5.83584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.80398e+04 -1.19267e+04 -7.78915e+04 2.07495e+04 -5.71420e+04 Temperature Pressure (bar) Constr. rmsd 3.18414e+02 -5.47522e+00 1.98422e-04 DD step 992999 load imb.: force 42.0% Step Time Lambda 993000 19860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33163e+03 7.00273e+03 5.38557e+01 1.10391e+01 -5.82933e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81132e+04 -1.20484e+04 -7.80556e+04 2.10534e+04 -5.70022e+04 Temperature Pressure (bar) Constr. rmsd 3.23079e+02 -5.16117e+00 1.91894e-04 DD step 993999 load imb.: force 45.9% Step Time Lambda 994000 19880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50528e+03 7.27982e+03 2.71650e+01 1.20246e+01 -5.82457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87849e+04 -1.22104e+04 -7.84167e+04 2.11623e+04 -5.72544e+04 Temperature Pressure (bar) Constr. rmsd 3.24749e+02 4.03146e+01 1.99094e-04 DD step 994999 load imb.: force 42.9% Step Time Lambda 995000 19900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.46534e+03 7.03878e+03 5.47291e+01 3.24660e+00 -5.84903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84329e+04 -1.21641e+04 -7.85252e+04 2.07980e+04 -5.77272e+04 Temperature Pressure (bar) Constr. rmsd 3.19159e+02 -4.16875e+01 1.76464e-04 DD step 995999 load imb.: force 41.4% Step Time Lambda 996000 19920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37111e+03 6.87857e+03 2.55970e+01 8.21354e+00 -5.83135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86636e+04 -1.20921e+04 -7.87858e+04 2.09072e+04 -5.78786e+04 Temperature Pressure (bar) Constr. rmsd 3.20835e+02 8.27521e+01 1.93440e-04 DD step 996999 load imb.: force 41.0% Step Time Lambda 997000 19940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45040e+03 7.03652e+03 3.99971e+01 3.34594e+00 -5.88043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84295e+04 -1.22091e+04 -7.89126e+04 2.10424e+04 -5.78702e+04 Temperature Pressure (bar) Constr. rmsd 3.22910e+02 2.65776e+01 1.87821e-04 DD step 997999 load imb.: force 44.0% Step Time Lambda 998000 19960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42664e+03 7.00185e+03 2.34938e+01 8.75358e-01 -5.86835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84556e+04 -1.20072e+04 -7.86934e+04 2.07803e+04 -5.79131e+04 Temperature Pressure (bar) Constr. rmsd 3.18888e+02 1.15729e+01 1.84321e-04 DD step 998999 load imb.: force 46.9% Step Time Lambda 999000 19980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22462e+03 6.75731e+03 4.34134e+01 3.33358e+00 -5.84459e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81583e+04 -1.20101e+04 -7.85857e+04 2.06364e+04 -5.79493e+04 Temperature Pressure (bar) Constr. rmsd 3.16680e+02 8.81300e+01 1.84472e-04 DD step 999999 load imb.: force 41.8% Step Time Lambda 1000000 20000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42762e+03 7.01603e+03 3.57841e+01 1.02901e+01 -5.82861e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84540e+04 -1.22194e+04 -7.84697e+04 2.09581e+04 -5.75116e+04 Temperature Pressure (bar) Constr. rmsd 3.21615e+02 9.01892e+00 1.91201e-04 DD step 1000999 load imb.: force 40.6% Step Time Lambda 1001000 20020.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51128e+03 6.84205e+03 3.31572e+01 3.60838e+00 -5.78288e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82834e+04 -1.20923e+04 -7.78144e+04 2.06923e+04 -5.71221e+04 Temperature Pressure (bar) Constr. rmsd 3.17537e+02 -9.67994e+00 1.82561e-04 DD step 1001999 load imb.: force 49.7% Step Time Lambda 1002000 20040.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34136e+03 6.99761e+03 3.79472e+01 3.63081e+00 -5.82980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84151e+04 -1.20026e+04 -7.83352e+04 2.07890e+04 -5.75463e+04 Temperature Pressure (bar) Constr. rmsd 3.19020e+02 -2.18837e+01 1.96592e-04 DD step 1002999 load imb.: force 44.5% Step Time Lambda 1003000 20060.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.50681e+03 7.07665e+03 2.89991e+01 1.28203e+00 -5.83890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.88712e+04 -1.23278e+04 -7.89742e+04 2.05390e+04 -5.84353e+04 Temperature Pressure (bar) Constr. rmsd 3.15184e+02 -2.41881e+01 1.80300e-04 DD step 1003999 load imb.: force 41.5% Step Time Lambda 1004000 20080.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34068e+03 6.95176e+03 1.96045e+01 7.58137e+00 -5.82984e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87960e+04 -1.22257e+04 -7.90005e+04 2.14080e+04 -5.75924e+04 Temperature Pressure (bar) Constr. rmsd 3.28521e+02 1.38561e+01 1.98964e-04 DD step 1004999 load imb.: force 41.3% Step Time Lambda 1005000 20100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43140e+03 7.00616e+03 3.03871e+01 3.57205e+00 -5.83322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82486e+04 -1.20630e+04 -7.81723e+04 2.09910e+04 -5.71813e+04 Temperature Pressure (bar) Constr. rmsd 3.22120e+02 6.57588e+01 1.95960e-04 DD step 1005999 load imb.: force 43.4% Step Time Lambda 1006000 20120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43283e+03 6.90767e+03 4.95903e+01 8.88009e+00 -5.84157e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82493e+04 -1.20086e+04 -7.82746e+04 2.11404e+04 -5.71343e+04 Temperature Pressure (bar) Constr. rmsd 3.24413e+02 2.94098e+01 2.09424e-04 DD step 1006999 load imb.: force 44.6% Step Time Lambda 1007000 20140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.51830e+03 6.92553e+03 3.01696e+01 3.99859e+00 -5.80180e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85354e+04 -1.22779e+04 -7.83533e+04 2.09931e+04 -5.73602e+04 Temperature Pressure (bar) Constr. rmsd 3.22154e+02 -5.22883e+01 1.92737e-04 DD step 1007999 load imb.: force 46.7% Step Time Lambda 1008000 20160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57168e+03 6.98700e+03 5.91611e+01 7.25015e+00 -5.86142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82984e+04 -1.22065e+04 -7.84940e+04 2.09725e+04 -5.75216e+04 Temperature Pressure (bar) Constr. rmsd 3.21837e+02 -9.62134e+00 1.84226e-04 DD step 1008999 load imb.: force 44.9% Step Time Lambda 1009000 20180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.38412e+03 6.94121e+03 3.67081e+01 7.13450e-01 -5.83816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84752e+04 -1.22595e+04 -7.87536e+04 2.07070e+04 -5.80466e+04 Temperature Pressure (bar) Constr. rmsd 3.17762e+02 -1.27459e+01 2.06077e-04 DD step 1009999 load imb.: force 45.7% Step Time Lambda 1010000 20200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22557e+03 7.11790e+03 3.54663e+01 7.39569e+00 -5.80919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86086e+04 -1.21406e+04 -7.84548e+04 2.06131e+04 -5.78417e+04 Temperature Pressure (bar) Constr. rmsd 3.16322e+02 5.49887e+01 1.98924e-04 DD step 1010999 load imb.: force 44.1% Step Time Lambda 1011000 20220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42468e+03 6.97882e+03 3.26806e+01 5.03526e+00 -5.87736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81724e+04 -1.20087e+04 -7.85135e+04 2.11053e+04 -5.74082e+04 Temperature Pressure (bar) Constr. rmsd 3.23875e+02 1.14634e+01 1.99281e-04 DD step 1011999 load imb.: force 41.0% Step Time Lambda 1012000 20240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.40860e+03 7.17471e+03 3.03868e+01 4.14823e+00 -5.81762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86884e+04 -1.21807e+04 -7.84274e+04 2.07621e+04 -5.76653e+04 Temperature Pressure (bar) Constr. rmsd 3.18608e+02 4.49052e+01 1.91801e-04 DD step 1012999 load imb.: force 42.8% Step Time Lambda 1013000 20260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24846e+03 6.95256e+03 3.47552e+01 7.71693e+00 -5.87659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86498e+04 -1.20596e+04 -7.92318e+04 2.07311e+04 -5.85007e+04 Temperature Pressure (bar) Constr. rmsd 3.18133e+02 -2.85375e+01 1.92872e-04 DD step 1013999 load imb.: force 41.4% Step Time Lambda 1014000 20280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27319e+03 7.01784e+03 2.78401e+01 3.40040e+00 -5.85593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86301e+04 -1.21656e+04 -7.90328e+04 2.06196e+04 -5.84131e+04 Temperature Pressure (bar) Constr. rmsd 3.16422e+02 -4.87054e+01 2.01820e-04 DD step 1014999 load imb.: force 48.5% Step Time Lambda 1015000 20300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53064e+03 6.78966e+03 2.42041e+01 2.97846e+00 -5.88819e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.83885e+04 -1.22025e+04 -7.91254e+04 2.11255e+04 -5.79999e+04 Temperature Pressure (bar) Constr. rmsd 3.24185e+02 -1.38889e+01 1.80384e-04 DD step 1015999 load imb.: force 46.1% Step Time Lambda 1016000 20320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.48108e+03 6.92446e+03 2.47408e+01 7.46797e+00 -5.82251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86054e+04 -1.20959e+04 -7.84886e+04 2.10654e+04 -5.74232e+04 Temperature Pressure (bar) Constr. rmsd 3.23263e+02 1.76894e+01 1.99009e-04 Writing checkpoint, step 1016425 at Wed Nov 26 12:45:34 2014 DD step 1016999 load imb.: force 57.2% Step Time Lambda 1017000 20340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.41063e+03 6.98088e+03 3.27048e+01 3.97002e+00 -5.83539e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82576e+04 -1.19970e+04 -7.81803e+04 2.06248e+04 -5.75555e+04 Temperature Pressure (bar) Constr. rmsd 3.16501e+02 3.44228e+01 1.83760e-04 DD step 1017999 load imb.: force 43.5% Step Time Lambda 1018000 20360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37738e+03 7.21097e+03 5.31626e+01 5.35480e+00 -5.83497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.86267e+04 -1.22484e+04 -7.85779e+04 2.09787e+04 -5.75993e+04 Temperature Pressure (bar) Constr. rmsd 3.21932e+02 -2.09770e+01 2.01542e-04 DD step 1018999 load imb.: force 45.8% Step Time Lambda 1019000 20380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45022e+03 7.09052e+03 4.13217e+01 4.23990e+00 -5.83693e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87933e+04 -1.22244e+04 -7.88008e+04 2.08313e+04 -5.79695e+04 Temperature Pressure (bar) Constr. rmsd 3.19670e+02 1.86113e+01 1.95925e-04 DD step 1019999 load imb.: force 44.4% Step Time Lambda 1020000 20400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.49366e+03 7.09934e+03 3.70811e+01 7.56668e+00 -5.86709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85065e+04 -1.21706e+04 -7.87103e+04 2.14429e+04 -5.72674e+04 Temperature Pressure (bar) Constr. rmsd 3.29056e+02 1.07057e+02 1.88465e-04 DD step 1020999 load imb.: force 39.7% Step Time Lambda 1021000 20420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33090e+03 6.96342e+03 3.61195e+01 1.78388e+00 -5.87992e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85058e+04 -1.21012e+04 -7.90739e+04 2.07029e+04 -5.83710e+04 Temperature Pressure (bar) Constr. rmsd 3.17700e+02 2.56325e+01 1.97925e-04 DD step 1021999 load imb.: force 223.0% Step Time Lambda 1022000 20440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.43289e+03 6.90695e+03 2.96745e+01 6.65942e+00 -5.84944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81677e+04 -1.20319e+04 -7.83178e+04 2.06343e+04 -5.76835e+04 Temperature Pressure (bar) Constr. rmsd 3.16647e+02 9.52702e+00 1.83105e-04 DD step 1022999 load imb.: force 42.1% Step Time Lambda 1023000 20460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.53717e+03 6.97240e+03 2.68307e+01 3.73608e+00 -5.89146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81061e+04 -1.20449e+04 -7.85254e+04 2.07772e+04 -5.77483e+04 Temperature Pressure (bar) Constr. rmsd 3.18839e+02 -3.01490e+01 1.89801e-04 DD step 1023999 load imb.: force 44.1% Step Time Lambda 1024000 20480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33294e+03 7.00188e+03 5.26650e+01 1.52378e+01 -5.82894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82704e+04 -1.20462e+04 -7.82034e+04 2.10331e+04 -5.71702e+04 Temperature Pressure (bar) Constr. rmsd 3.22767e+02 -1.26724e+01 1.92432e-04 DD step 1024999 load imb.: force 45.6% Step Time Lambda 1025000 20500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35210e+03 7.16862e+03 3.72768e+01 8.39176e+00 -5.83124e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85755e+04 -1.22070e+04 -7.85286e+04 2.05716e+04 -5.79570e+04 Temperature Pressure (bar) Constr. rmsd 3.15684e+02 -1.96366e+01 1.92411e-04 DD step 1025999 load imb.: force 44.9% Step Time Lambda 1026000 20520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.58732e+03 7.01020e+03 3.86077e+01 3.60619e+00 -5.88305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.87245e+04 -1.21686e+04 -7.90838e+04 2.08966e+04 -5.81871e+04 Temperature Pressure (bar) Constr. rmsd 3.20673e+02 -7.98624e+01 1.96601e-04 DD step 1026999 load imb.: force 42.2% Step Time Lambda 1027000 20540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15648e+03 6.62029e+03 2.41881e+01 1.26315e+01 -5.84099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76781e+04 -1.18256e+04 -7.81000e+04 2.08145e+04 -5.72855e+04 Temperature Pressure (bar) Constr. rmsd 3.19412e+02 1.95378e+00 1.85919e-04 DD step 1027999 load imb.: force 45.4% Step Time Lambda 1028000 20560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37641e+03 7.04563e+03 1.74116e+01 1.77197e+00 -5.86018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.84401e+04 -1.20346e+04 -7.86353e+04 2.09143e+04 -5.77210e+04 Temperature Pressure (bar) Constr. rmsd 3.20944e+02 3.28959e+01 1.82160e-04 DD step 1028999 load imb.: force 49.7% Step Time Lambda 1029000 20580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18310e+03 6.94722e+03 3.79712e+01 2.44416e+00 -5.82457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79197e+04 -1.20285e+04 -7.80232e+04 2.12832e+04 -5.67400e+04 Temperature Pressure (bar) Constr. rmsd 3.26604e+02 3.79654e+01 1.90313e-04 DD step 1029999 load imb.: force 42.1% Step Time Lambda 1030000 20600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22099e+03 6.78925e+03 3.47434e+01 5.90820e+00 -5.87466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.76276e+04 -1.19292e+04 -7.82525e+04 2.07231e+04 -5.75294e+04 Temperature Pressure (bar) Constr. rmsd 3.18010e+02 -9.82295e+01 1.99632e-04 DD step 1030999 load imb.: force 50.6% Step Time Lambda 1031000 20620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23264e+03 7.23729e+03 4.34412e+01 1.90640e+00 -5.85701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82664e+04 -1.19870e+04 -7.83082e+04 2.07578e+04 -5.75504e+04 Temperature Pressure (bar) Constr. rmsd 3.18542e+02 4.13707e+00 1.93688e-04 DD step 1031999 load imb.: force 39.9% Step Time Lambda 1032000 20640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.44451e+03 6.78065e+03 4.34465e+01 2.90280e+00 -5.81569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82908e+04 -1.21440e+04 -7.83202e+04 2.08475e+04 -5.74726e+04 Temperature Pressure (bar) Constr. rmsd 3.19919e+02 4.46367e+01 2.01258e-04 DD step 1032999 load imb.: force 43.8% Step Time Lambda 1033000 20660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.57164e+03 7.11591e+03 3.53207e+01 6.07799e+00 -5.86364e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.85496e+04 -1.21210e+04 -7.85781e+04 2.09431e+04 -5.76351e+04 Temperature Pressure (bar) Constr. rmsd 3.21385e+02 -6.96194e+00 2.08870e-04 DD step 1033999 load imb.: force 42.9% Step Time Lambda 1034000 20680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32221e+03 6.82604e+03 3.32126e+01 3.99661e+00 -5.90396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.79219e+04 -1.19738e+04 -7.87499e+04 2.09066e+04 -5.78433e+04 Temperature Pressure (bar) Constr. rmsd 3.20825e+02 1.14316e+01 2.06268e-04 Received the INT signal, stopping at the next NS step Step Time Lambda 1034190 20683.80000 0.00000 Writing checkpoint, step 1034190 at Wed Nov 26 12:47:25 2014 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.45041e+03 6.88197e+03 2.97653e+01 7.30642e+00 -5.83578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.81596e+04 -1.20971e+04 -7.82450e+04 2.06387e+04 -5.76064e+04 Temperature Pressure (bar) Constr. rmsd 3.16714e+02 -5.25727e+01 0.00000e+00 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 1034191 steps using 10343 frames Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.42235e+03 6.96428e+03 3.46585e+01 5.59267e+00 -5.80820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -1.82468e+04 -1.20828e+04 -7.79847e+04 2.08836e+04 -5.71011e+04 Temperature Pressure (bar) Constr. rmsd 3.20473e+02 9.85619e-01 0.00000e+00 Box-X Box-Y Box-Z 7.11986e+00 7.11986e+00 7.11986e+00 Total Virial (kJ/mol) 6.76165e+03 1.83680e+01 -4.05982e+00 1.83679e+01 7.02204e+03 -5.10897e+00 -4.05982e+00 -5.10895e+00 7.07407e+03 Pressure (bar) 1.96468e+01 -1.75508e+00 1.65234e-01 -1.75508e+00 -6.08721e+00 5.08304e-01 1.65233e-01 5.08303e-01 -1.06027e+01 Epot (kJ/mol) Coul-SR LJ-SR Protein-Protein -3.05776e+01 -7.35436e+02 Protein-POPC -1.11758e+02 -5.05289e+02 Protein-PW -3.90448e+02 -8.35353e+02 POPC-POPC -1.08336e+03 -2.10398e+04 POPC-PW -5.08127e+03 -1.12342e+04 PW-PW -1.15493e+04 -2.37320e+04 T-Protein T-POPC T-PW 3.20165e+02 3.20044e+02 3.20682e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB VdW [V&F] 77930.782408 77930.782 0.0 NB VdW [F] 6631663.219152 6631663.219 3.6 NB Elec. [V&F] 168495.524040 168495.524 0.1 NB Elec. [F] 11197079.131359 11197079.131 6.0 NB VdW & Elec. [V&F] 3025.546892 3025.547 0.0 NB VdW & Elec. [F] 209065.642944 209065.643 0.1 Calc Weights 19400.388969 698414.003 0.4 Spread Q Bspline 413874.964672 827749.929 0.4 Gather F Bspline 413874.964672 2483249.788 1.3 3D-FFT 20084984.111742 160679872.894 86.1 Solve PME 13237.644800 847209.267 0.5 NS-Pairs 87442.802662 1836298.856 1.0 Reset In Box 672.847267 2018.542 0.0 CG-CoM 1293.370520 3880.112 0.0 Bonds 1614.372151 95247.957 0.1 Angles 2812.999520 472583.919 0.3 Propers 26.888966 6157.573 0.0 Impropers 6.205146 1290.670 0.0 Virial 1367.826307 24620.874 0.0 Stop-CM 64.674779 646.748 0.0 Calc-Ekin 2586.728534 69841.670 0.0 Lincs 3191.808081 191508.485 0.1 Lincs-Mat 19787.070516 79148.282 0.0 Constraint-V 6383.610014 51068.880 0.0 Constraint-Vir 638.362865 15320.709 0.0 Virtual Site 2 7.446180 171.262 0.0 ----------------------------------------------------------------------------- Total 186673560.267 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 7380.4 av. #atoms communicated per step for vsites: 3 x 0.6 av. #atoms communicated per step for LINCS: 2 x 26.0 Average load imbalance: 40.8 % Part of the total run time spent waiting due to load imbalance: 3.1 % R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Domain decomp. 8 1 206839 101.898 2033.052 1.8 DD comm. load 8 1 10343 0.404 8.063 0.0 Vsite constr. 8 1 1034191 1.933 38.567 0.0 Neighbor search 8 1 206839 268.621 5359.465 4.9 Comm. coord. 8 1 1034191 50.687 1011.288 0.9 Force 8 1 1034191 520.036 10375.635 9.4 Wait + Comm. F 8 1 1034191 17.258 344.330 0.3 PME mesh 8 1 1034191 4399.191 87771.633 79.8 Vsite spread 8 1 1241030 2.454 48.957 0.0 Write traj. 8 1 214 0.055 1.093 0.0 Update 8 1 1034191 45.794 913.670 0.8 Constraints 8 1 1034191 69.697 1390.584 1.3 Comm. energies 8 1 206839 14.978 298.837 0.3 Rest 8 17.485 348.859 0.3 ----------------------------------------------------------------------------- Total 8 5510.491 109944.034 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 8 1 2068382 375.444 7490.770 6.8 PME spread/gather 8 1 2068382 358.945 7161.586 6.5 PME 3D-FFT 8 1 2068382 2651.386 52899.844 48.1 PME 3D-FFT Comm. 8 1 4136764 669.191 13351.551 12.1 PME solve 8 1 1034191 342.552 6834.512 6.2 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 43831.340 5510.491 795.4 1h31:50 (ns/day) (hour/ns) Performance: 324.305 0.074 Finished mdrun on node 0 Wed Nov 26 12:47:25 2014