Log file opened: nodeid 0, nnodes = 1, host = peep, process = 9133 :-) G R O M A C S (-: Gnomes, ROck Monsters And Chili Sauce :-) VERSION 3.2.1 (-: Written by David van der Spoel, Erik Lindahl, Berk Hess, and others. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2004, The GROMACS development team, 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 General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. :-) mdrun (-: ++++++++ PLEASE 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 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 --- -------- -------- There are 0 atoms for free energy perturbation Input Parameters: integrator = steep nsteps = 2000 init_step = 0 ns_type = Grid nstlist = 10 ndelta = 2 bDomDecomp = FALSE decomp_dir = 0 nstcomm = 1 nstcheckpoint = 1000 nstlog = 100 nstxout = 100 nstvout = 100 nstfout = 0 nstenergy = 100 nstxtcout = 0 init_t = 0 delta_t = 0.001 xtcprec = 1000 nkx = 0 nky = 0 nkz = 0 pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 0 epsilon_surface = 0 optimize_fft = FALSE ePBC = xyz bUncStart = FALSE bShakeSOR = FALSE etc = No epc = No epctype = Isotropic tau_p = 1 ref_p (3x3): ref_p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref_p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref_p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress (3x3): compress[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} andersen_seed = 815131 rlist = 1 coulombtype = Cut-off rcoulomb_switch = 0 rcoulomb = 1 vdwtype = Cut-off rvdw_switch = 0 rvdw = 1 epsilon_r = 1 tabext = 1 gb_algorithm = Still nstgbradii = 1 rgbradii = 2 gb_saltconc = 0 implicit_solvent = No DispCorr = No fudgeQQ = 0.5 free_energy = no init_lambda = 0 sc_alpha = 0 sc_sigma = 0.3 delta_lambda = 0 disre_weighting = Conservative disre_mixed = FALSE dr_fc = 1000 dr_tau = 0 nstdisreout = 100 orires_fc = 0 orires_tau = 0 nstorireout = 100 dihre-fc = 1000 dihre-tau = 0 nstdihreout = 100 em_stepsize = 0.01 em_tol = 2000 niter = 20 fc_stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake_tol = 1e-04 lincs_order = 4 lincs_warnangle = 30 lincs_iter = 1 bd_temp = 300 bd_fric = 0 ld_seed = 1993 cos_accel = 0 userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 55914 ref_t: 0 tau_t: 0 anneal: No ann_npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp_excl[ 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 CPU= 0, lastcg= 8757, targetcg= 4378, myshift= 0 nsb->shift = 1, nsb->bshift= 0 Neighbor Search Blocks nsb->nodeid: 0 nsb->nnodes: 1 nsb->cgtotal: 8758 nsb->natoms: 26243 nsb->shift: 1 nsb->bshift: 0 Nodeid index homenr cgload workload 0 0 26243 8758 8758 Max number of graph edges per atom is 14 Table routines are used for coulomb: FALSE Table routines are used for vdw: FALSE Cut-off's: NS: 1 Coulomb: 1 LJ: 1 Generated table with 500 data points for COUL. Tabscale = 500 points/nm Generated table with 500 data points for LJ6. Tabscale = 500 points/nm Generated table with 500 data points for LJ12. Tabscale = 500 points/nm Going to determine what solvent types we have. There are 7605 molecules, 8758 charge groups and 26243 atoms There are 0 optimized solvent molecules on node 0 There are 7604 optimized water molecules on node 0 Initiating Steepest Descents Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest, initial mass: 160752 Started Steepest Descents on node 0 Thu Aug 26 15:38:37 2004 Removing pbc first time Done rmpbc ++++++++ PLEASE CITE THE FOLLOWING REFERENCE ++++++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Steepest Descents: Tolerance (Fmax) = 2.00000e+03 Number of steps = 2000 Going to use C-settle (7604 waters) wo = 0.888096, wh =0.0559521, wohh = 18.0154, rc = 0.081665, ra = 0.00645837 rb = 0.051255, rc2 = 0.16333, rone = 1, dHH = 0.16333, dOH = 0.1 Grid: 14 x 13 x 11 cells Testing x86 processor CPUID... CPU manufactured by Intel. Testing x86 SSE capabilities... CPU and OS support SSE. Using Gromacs SSE single precision assembly innerloops. Step Time Lambda 0 0.00000 0.00000 Step Time Lambda 1 1.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.53938e+05 1.28447e+04 2.85600e+02 3.70277e+03 2.90059e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.53059e+03 5.22943e+09 -3.78368e+05 5.22955e+09 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 2 2.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.54054e+05 1.28655e+04 2.86063e+02 3.70580e+03 2.90034e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.53074e+03 1.18832e+09 -3.78358e+05 1.18845e+09 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 3 3.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.54715e+05 1.28889e+04 2.87113e+02 3.71542e+03 2.90073e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.53049e+03 3.44500e+08 -3.78363e+05 3.44630e+08 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 4 4.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.56553e+05 1.29236e+04 2.88236e+02 3.72312e+03 2.90164e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.53042e+03 8.18405e+07 -3.78366e+05 8.19721e+07 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 5 5.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.62237e+05 1.30437e+04 2.90597e+02 3.75081e+03 2.90277e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.53090e+03 1.25493e+07 -3.78347e+05 1.26868e+07 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 6 6.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.65980e+05 1.32402e+04 3.00509e+02 3.81597e+03 2.89133e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.52934e+03 2.50508e+06 -3.78312e+05 2.64655e+06 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 7 7.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.77612e+05 1.36680e+04 3.07016e+02 3.86015e+03 2.72056e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.52812e+03 7.32628e+05 -3.78395e+05 8.84415e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 8 8.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.76872e+05 1.36740e+04 3.10143e+02 3.86305e+03 2.56650e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.52698e+03 5.16048e+05 -3.78384e+05 6.65576e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 9 9.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.73440e+05 1.37737e+04 3.16958e+02 3.87652e+03 2.20780e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.52229e+03 3.28210e+05 -3.78422e+05 4.70796e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 10 10.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.42567e+05 1.47061e+04 3.61167e+02 4.00634e+03 1.35891e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.48943e+03 1.75284e+05 -3.78606e+05 2.79397e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 11 11.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.74169e+05 1.49887e+04 3.76485e+02 4.04088e+03 1.26627e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.43693e+03 1.51835e+05 -3.78857e+05 1.86653e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 12 12.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.34933e+05 1.50184e+04 4.11481e+02 4.03739e+03 1.18519e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.41608e+03 1.43137e+05 -3.79015e+05 1.37790e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 13 13.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.77189e+05 1.59613e+04 4.42739e+02 4.08954e+03 1.14584e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.35049e+03 1.69193e+05 -3.79414e+05 1.06270e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 14 14.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.75328e+05 1.57002e+04 4.26134e+02 4.06796e+03 1.13197e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.35253e+03 1.20773e+05 -3.79526e+05 5.54414e+04 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 15 15.00000 0.00000 Step Time Lambda 16 16.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.30461e+05 1.59839e+04 4.26478e+02 4.06752e+03 1.07438e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.33962e+03 1.22135e+05 -3.79809e+05 1.13491e+04 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 17 17.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.11064e+05 1.64644e+04 4.90736e+02 4.11039e+03 1.04375e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.32903e+03 1.10257e+05 -3.80251e+05 -2.00983e+04 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 18 18.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.70675e+05 1.69315e+04 4.69250e+02 4.10979e+03 1.00223e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.30310e+03 1.12494e+05 -3.80664e+05 -5.86590e+04 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 19 19.00000 0.00000 Step Time Lambda 20 20.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.71010e+05 1.73990e+04 4.87272e+02 4.14045e+03 1.00704e+04 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.30673e+03 1.03076e+05 -3.81095e+05 -6.76059e+04 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 21 21.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.45854e+05 1.77474e+04 4.65677e+02 4.14240e+03 9.74701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.29235e+03 1.01376e+05 -3.81475e+05 -9.48499e+04 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 22 22.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.18019e+05 1.91174e+04 4.98594e+02 4.22502e+03 9.89472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.30072e+03 9.43916e+04 -3.82442e+05 -1.28995e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 23 23.00000 0.00000 Step Time Lambda 24 24.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.04884e+05 1.92359e+04 4.55911e+02 4.24548e+03 9.39271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.31301e+03 9.55892e+04 -3.83060e+05 -1.41944e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 25 25.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.10069e+05 1.92714e+04 4.96181e+02 4.26321e+03 9.47128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.33090e+03 8.82793e+04 -3.83178e+05 -1.43997e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 26 26.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.44296e+04 1.93435e+04 5.07684e+02 4.26731e+03 9.22844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.34626e+03 8.98722e+04 -3.83554e+05 -1.58559e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 27 27.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 9.78756e+04 1.95817e+04 5.52014e+02 4.28371e+03 9.26723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.38288e+03 8.45572e+04 -3.84167e+05 -1.60667e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 28 28.00000 0.00000 Step Time Lambda 29 29.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 8.59658e+04 1.94370e+04 5.56881e+02 4.27000e+03 9.07610e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.41392e+03 8.34961e+04 -3.84395e+05 -1.74180e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 30 30.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.61171e+04 1.93950e+04 5.57362e+02 4.27897e+03 8.89165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.44377e+03 8.46332e+04 -3.84822e+05 -1.83505e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 31 31.00000 0.00000 Step Time Lambda 32 32.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.85553e+04 1.94368e+04 5.58165e+02 4.28931e+03 8.89602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.45042e+03 8.01126e+04 -3.84939e+05 -1.85641e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 33 33.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.13676e+04 1.93516e+04 5.66383e+02 4.30178e+03 8.70485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.47117e+03 8.24932e+04 -3.85194e+05 -1.90937e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 34 34.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.47947e+04 1.93827e+04 5.80930e+02 4.32685e+03 9.09371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.49613e+03 7.83816e+04 -3.85347e+05 -1.91290e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 35 35.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.58815e+04 1.93357e+04 6.06860e+02 4.32416e+03 8.52374e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.51616e+03 8.58597e+04 -3.85638e+05 -1.93591e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 36 36.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 7.25316e+04 1.92747e+04 5.94799e+02 4.36002e+03 8.53260e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.52745e+03 7.57394e+04 -3.85640e+05 -1.97079e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 37 37.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.93283e+04 1.92858e+04 6.42268e+02 4.34907e+03 8.35980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.56406e+03 8.86590e+04 -3.86040e+05 -1.97851e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 38 38.00000 0.00000 Step Time Lambda 39 39.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 6.33058e+04 1.93991e+04 6.36155e+02 4.37572e+03 8.34394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.56588e+03 7.48299e+04 -3.86063e+05 -2.07606e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 40 40.00000 0.00000 Step Time Lambda 41 41.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.93075e+04 1.92212e+04 6.56555e+02 4.38153e+03 8.32024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.58801e+03 7.44029e+04 -3.86229e+05 -2.12351e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 42 42.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.75446e+04 1.93234e+04 6.71561e+02 4.39895e+03 8.39961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.64744e+03 7.18702e+04 -3.86535e+05 -2.16680e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 43 43.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.25437e+04 1.91155e+04 6.91368e+02 4.39681e+03 8.07601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.66057e+03 7.17991e+04 -3.86689e+05 -2.22406e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 44 44.00000 0.00000 Step Time Lambda 45 45.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.27548e+04 1.91143e+04 6.56495e+02 4.43768e+03 8.14788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.68171e+03 6.95690e+04 -3.86752e+05 -2.24390e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 46 46.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.86596e+04 1.90177e+04 6.67776e+02 4.41592e+03 7.95332e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.69714e+03 7.11581e+04 -3.86869e+05 -2.27300e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 47 47.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 5.12479e+04 1.89601e+04 6.45144e+02 4.44754e+03 8.01918e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.72123e+03 6.81656e+04 -3.86848e+05 -2.27641e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 48 48.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.60400e+04 1.88463e+04 6.53617e+02 4.42986e+03 7.85716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.73719e+03 7.04205e+04 -3.86884e+05 -2.30899e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 49 49.00000 0.00000 Step Time Lambda 50 50.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.77030e+04 1.87956e+04 6.39248e+02 4.44350e+03 7.89009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.74692e+03 6.74856e+04 -3.86873e+05 -2.32169e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 51 51.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.41483e+04 1.86658e+04 6.42108e+02 4.43491e+03 7.79910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.76669e+03 6.98314e+04 -3.86906e+05 -2.33617e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 52 52.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.69662e+04 1.86157e+04 6.18724e+02 4.45694e+03 7.85035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.77543e+03 6.64306e+04 -3.86832e+05 -2.34118e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 53 53.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.22669e+04 1.84841e+04 6.34539e+02 4.44276e+03 7.70222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.79527e+03 7.02310e+04 -3.86795e+05 -2.35238e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 54 54.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.68152e+04 1.84226e+04 6.07532e+02 4.47141e+03 7.80157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.80269e+03 6.55061e+04 -3.86691e+05 -2.35264e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 55 55.00000 0.00000 Step Time Lambda 56 56.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.27956e+04 1.83514e+04 6.11832e+02 4.45486e+03 7.68140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.81407e+03 6.57876e+04 -3.86637e+05 -2.39140e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 57 57.00000 0.00000 Step Time Lambda 58 58.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.05069e+04 1.81167e+04 6.12511e+02 4.44463e+03 7.65576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.84129e+03 6.65851e+04 -3.86472e+05 -2.40709e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 59 59.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.18931e+04 1.80842e+04 5.93271e+02 4.45487e+03 7.67576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.84623e+03 6.43116e+04 -3.86394e+05 -2.41535e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 60 60.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.89551e+04 1.79922e+04 6.04477e+02 4.45079e+03 7.54301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.86041e+03 6.65314e+04 -3.86261e+05 -2.42324e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 61 61.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.14844e+04 1.78948e+04 5.88215e+02 4.45775e+03 7.62218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.86826e+03 6.34563e+04 -3.86145e+05 -2.42773e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 62 62.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.76355e+04 1.78130e+04 5.97830e+02 4.45279e+03 7.46766e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.88245e+03 6.68448e+04 -3.85966e+05 -2.43272e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 63 63.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 4.16267e+04 1.77092e+04 5.81604e+02 4.46224e+03 7.57208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.88889e+03 6.26612e+04 -3.85811e+05 -2.43309e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 64 64.00000 0.00000 Step Time Lambda 65 65.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.82927e+04 1.76716e+04 5.79158e+02 4.45459e+03 7.46106e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.89686e+03 6.30906e+04 -3.85690e+05 -2.46243e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 66 66.00000 0.00000 Step Time Lambda 67 67.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.64134e+04 1.74316e+04 5.77715e+02 4.44533e+03 7.43923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.92132e+03 6.38175e+04 -3.85256e+05 -2.47209e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 68 68.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.76478e+04 1.74002e+04 5.68365e+02 4.44957e+03 7.45305e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.92403e+03 6.17348e+04 -3.85139e+05 -2.47961e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 69 69.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.51242e+04 1.73299e+04 5.75812e+02 4.45062e+03 7.33171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.93502e+03 6.38658e+04 -3.84867e+05 -2.48254e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 70 70.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.73591e+04 1.72350e+04 5.67807e+02 4.44969e+03 7.40461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.94032e+03 6.10080e+04 -3.84680e+05 -2.48715e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 71 71.00000 0.00000 Step Time Lambda 72 72.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.54841e+04 1.72010e+04 5.64011e+02 4.44755e+03 7.32472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 7.94587e+03 6.15407e+04 -3.84550e+05 -2.50042e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 73 73.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.34495e+04 1.65756e+04 5.60212e+02 4.42893e+03 7.32082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.03286e+03 5.99436e+04 -3.82578e+05 -2.52266e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 74 74.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.38920e+04 1.65602e+04 5.60130e+02 4.43947e+03 7.19506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.01252e+03 5.85730e+04 -3.82323e+05 -2.53090e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 75 75.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.11157e+04 1.65183e+04 5.54958e+02 4.44278e+03 7.08105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.03739e+03 6.09435e+04 -3.81943e+05 -2.53250e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 76 76.00000 0.00000 Step Time Lambda 77 77.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.23146e+04 1.64686e+04 5.52287e+02 4.43753e+03 7.11967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.03866e+03 5.84824e+04 -3.81807e+05 -2.54394e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 78 78.00000 0.00000 Step Time Lambda 79 79.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.12224e+04 1.63967e+04 5.50207e+02 4.43707e+03 7.08364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.04563e+03 5.89572e+04 -3.81409e+05 -2.54716e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 80 80.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.19951e+04 1.62992e+04 5.56204e+02 4.43318e+03 7.11528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.05129e+03 5.76965e+04 -3.81000e+05 -2.54853e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 81 81.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.04620e+04 1.62608e+04 5.49081e+02 4.43452e+03 7.03489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.05615e+03 5.86187e+04 -3.80615e+05 -2.55199e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 82 82.00000 0.00000 Step Time Lambda 83 83.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.10537e+04 1.62010e+04 5.52153e+02 4.43129e+03 7.05793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.05906e+03 5.75477e+04 -3.80370e+05 -2.55467e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 84 84.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.98539e+04 1.61205e+04 5.48404e+02 4.43087e+03 7.00129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.06628e+03 5.81423e+04 -3.79796e+05 -2.55633e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 85 85.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.07225e+04 1.60500e+04 5.54058e+02 4.42759e+03 7.03294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.06939e+03 5.68117e+04 -3.79473e+05 -2.55805e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 86 86.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.91835e+04 1.60007e+04 5.47485e+02 4.42872e+03 6.95641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.07483e+03 5.78892e+04 -3.78995e+05 -2.55914e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 87 87.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.05510e+04 1.59149e+04 5.57277e+02 4.42438e+03 7.01284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.07900e+03 5.61399e+04 -3.78737e+05 -2.56057e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 88 88.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.84318e+04 1.58843e+04 5.47758e+02 4.42690e+03 6.90796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.08401e+03 5.78532e+04 -3.78228e+05 -2.56092e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 89 89.00000 0.00000 Step Time Lambda 90 90.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.93213e+04 1.58321e+04 5.51310e+02 4.42215e+03 6.94377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.08554e+03 5.61302e+04 -3.78045e+05 -2.56758e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 91 91.00000 0.00000 Step Time Lambda 92 92.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.85005e+04 1.57615e+04 5.48080e+02 4.42103e+03 6.90813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.09106e+03 5.63752e+04 -3.77510e+05 -2.56904e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 93 93.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.89942e+04 1.56845e+04 5.54915e+02 4.41769e+03 6.93031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.09487e+03 5.53975e+04 -3.77058e+05 -2.56984e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 94 94.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.78556e+04 1.56444e+04 5.47628e+02 4.41808e+03 6.86593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.09849e+03 5.60322e+04 -3.76611e+05 -2.57149e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 95 95.00000 0.00000 Step Time Lambda 96 96.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82638e+04 1.55955e+04 5.52077e+02 4.41545e+03 6.88427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.10065e+03 5.52168e+04 -3.76340e+05 -2.57311e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 97 97.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.73110e+04 1.55125e+04 5.47814e+02 4.41413e+03 6.83303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.10654e+03 5.54777e+04 -3.75602e+05 -2.57399e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 98 98.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.78962e+04 1.54492e+04 5.55152e+02 4.41144e+03 6.85880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.10918e+03 5.44513e+04 -3.75212e+05 -2.57481e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 99 99.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.67401e+04 1.54061e+04 5.47545e+02 4.41157e+03 6.79455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.11282e+03 5.51293e+04 -3.74637e+05 -2.57495e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 100 100.00000 0.00000 Step Time Lambda 101 101.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.71597e+04 1.53654e+04 5.52433e+02 4.40919e+03 6.81427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.11439e+03 5.42885e+04 -3.74413e+05 -2.57709e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 102 102.00000 0.00000 Step Time Lambda 103 103.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.66262e+04 1.53027e+04 5.50105e+02 4.40780e+03 6.78407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.11835e+03 5.42475e+04 -3.73796e+05 -2.57759e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 104 104.00000 0.00000 Step Time Lambda 105 105.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.66776e+04 1.52654e+04 5.52425e+02 4.40642e+03 6.78559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.12018e+03 5.38816e+04 -3.73491e+05 -2.57801e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 106 106.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.62103e+04 1.51991e+04 5.50960e+02 4.40487e+03 6.75650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.12401e+03 5.37211e+04 -3.72809e+05 -2.57843e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 107 107.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.61767e+04 1.51160e+04 5.54798e+02 4.40239e+03 6.75109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.12822e+03 5.30740e+04 -3.72059e+05 -2.57855e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 108 108.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.56983e+04 1.50866e+04 5.51302e+02 4.40185e+03 6.72258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.13007e+03 5.31845e+04 -3.71663e+05 -2.57888e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 109 109.00000 0.00000 Step Time Lambda 110 110.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.56634e+04 1.50249e+04 5.54065e+02 4.39999e+03 6.71812e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.13311e+03 5.26931e+04 -3.71075e+05 -2.57888e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 111 111.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.52833e+04 1.49918e+04 5.51670e+02 4.39928e+03 6.69513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.13501e+03 5.26995e+04 -3.70645e+05 -2.57889e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 112 112.00000 0.00000 Step Time Lambda 113 113.00000 0.00000 Step Time Lambda 114 114.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.52486e+04 1.49685e+04 5.52488e+02 4.39858e+03 6.69222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.13616e+03 5.25226e+04 -3.70409e+05 -2.57890e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 115 115.00000 0.00000 Step Time Lambda 116 116.00000 0.00000 Step Time Lambda 117 117.00000 0.00000 Step Time Lambda 118 118.00000 0.00000 Step Time Lambda 119 119.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.52415e+04 1.49670e+04 5.52490e+02 4.39853e+03 6.69175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic En. 8.13625e+03 5.25144e+04 -3.70392e+05 -2.57890e+05 0.00000e+00 Total Energy Temperature Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 Step Time Lambda 120 120.00000 0.00000 Step Time Lambda 121 121.00000 0.00000 Step Time Lambda 122 122.00000 0.00000 Step Time Lambda 123 123.00000 0.00000 Step Time Lambda 124 124.00000 0.00000 Step Time Lambda 125 125.00000 0.00000 Step Time Lambda 126 126.00000 0.00000 Stepsize too small, or no change in energy. Converged to machine precision, but not to the requested precision Fmax < 2000 Double precision normally gives you higher accuracy. You might need to increase your constraint accuracy, or turn off constraints alltogether (set constraints = none in mdp file) Steepest Descents converged to machine precision in 127 steps, but did not reach the requested Fmax < 2000. Potential Energy = -2.5789027e+05 Maximum force = 4.8766318e+03 on atom 2731 Norm of force = 1.5417342e+05 M E G A - F L O P S A C C O U N T I N G RF=Reaction-field Free=Free Energy SC=Softcore T=Tabulated S=Solvent W=Water WW=Water-Water Computing: M-Number M-Flop's % Flop's Coulomb 35.129965 948.509055 3.8 Coulomb(W) 1.451524 117.573444 0.5 LJ + Coulomb 63.281112 2404.682256 9.7 LJ + Coul(W) 10.120189 931.057388 3.7 LJ + Coul(WW) 61.444368 15053.870160 60.5 Innerloop-Iatom 18.428846 184.288460 0.7 NS-Pairs 196.851837 4133.888577 16.6 Reset In Box 3.332861 29.995749 0.1 Shift-X 3.332861 19.997166 0.1 CG-CoM 1.112266 32.255714 0.1 Bonds 0.440309 18.933287 0.1 Angles 0.802513 130.809619 0.5 Propers 0.083566 19.136614 0.1 RB-Dihedrals 0.921639 227.644833 0.9 Virial 0.003429 0.061722 0.0 Settle 1.931416 623.847368 2.5 Total 24876.55141 100.0 NODE (s) Real (s) (%) Time: 250.000 250.000 100.0 4:10 Finished mdrun on node 0 Thu Aug 26 15:42:47 2004