<html><div style='background-color:'><P>Hi everybody.</P>
<P>I would like to perform a brownian dynamic but I receive a fatal error that I don't understand (it concerns the determinant). I'm not sure that the parameters I'm using are right.....</P>
<P> Can anybody solve my problem?</P>
<P>I send you the mdp file that I'm using and the md.log file. Thank you in advance for help.</P>
<P>Bye Sara<BR><BR></P>
<P> </P>
<P>md.log</P>
<P><BR>Log file opened: nodeid 0, nnodes = 1, host = unknown, process = 356<BR> :-) G R O M A C S (-:</P>
<P> Gallium Rubidium Oxygen Manganese Argon Carbon Silicon</P>
<P> :-) VERSION 3.1.2 (-:</P>
<P><BR> Copyright (c) 1991-2002, University of Groningen, The Netherlands<BR> This program is free software; you can redistribute it and/or<BR> modify it under the terms of the GNU General Public License<BR> as published by the Free Software Foundation; either version 2<BR> of the License, or (at your option) any later version.</P>
<P> :-) mdrun (-:</P>
<P><BR>++++++++ PLEASE CITE THE FOLLOWING REFERENCE ++++++++<BR>E. Lindahl and B. Hess and D. van der Spoel<BR>GROMACS 3.0: A package for molecular simulation and trajectory analysis<BR>J. Mol. Mod. 7 (2001) pp. 306-317<BR>-------- -------- --- Thank You --- -------- --------</P>
<P><BR>++++++++ PLEASE CITE THE FOLLOWING REFERENCE ++++++++<BR>H. J. C. Berendsen, D. van der Spoel and R. van Drunen<BR>GROMACS: A message-passing parallel molecular dynamics implementation<BR>Comp. Phys. Comm. 91 (1995) pp. 43-56<BR>-------- -------- --- Thank You --- -------- --------</P>
<P>There are 0 atoms for free energy perturbation<BR>Input Parameters:<BR> integrator = bd<BR> nsteps = 25000<BR> ns_type = Grid<BR> nstlist = 100<BR> ndelta = 2<BR> bDomDecomp = FALSE<BR> decomp_dir = 0<BR> nstcomm = -1<BR> nstlog &nb
sp; = 100<BR> nstxout = 500<BR> nstvout = 1000<BR> nstfout = 0<BR> nstenergy = 500<BR> nstxtcout = 0<BR> init_t = 0<BR> delta_t = 0.004<BR> xtcprec = 1000<BR> nkx  
; = 48<BR> nky = 48<BR> nkz = 48<BR> pme_order = 6<BR> ewald_rtol = 1e-005<BR> ewald_geometry = 0<BR> epsilon_surface = 0<BR> optimize_fft = TRUE<BR> ePBC = xyz<BR> bUncStart = FALSE<BR> bShakeSOR
= FALSE<BR> etc = No<BR> epc = No<BR> epctype = Isotropic<BR> tau_p = 0.5<BR> ref_p (3x3):<BR> ref_p[ 0]={0.00000e+000, 0.00000e+000, 0.00000e+000}<BR> ref_p[ 1]={0.00000e+000, 0.00000e+000, 0.00000e+000}<BR> ref_p[ 2]={0.00000e+000, 0.00000e+000, 0.00000e+000}<BR> compress (3x3):<BR> compress[ 0]={0.00000e+000, 0.00000e+000, 0.00000e+000}<BR> &n
bsp; compress[ 1]={0.00000e+000, 0.00000e+000, 0.00000e+000}<BR> compress[ 2]={0.00000e+000, 0.00000e+000, 0.00000e+000}<BR> bSimAnn = TRUE<BR> zero_temp_time = 100<BR> rlist = 0.9<BR> coulombtype = PME<BR> rcoulomb_switch = 0<BR> rcoulomb = 0.9<BR> vdwtype = Cut-off<BR> rvdw_switch = 0<BR> rvdw &nb
sp; = 0.9<BR> epsilon_r = 1<BR> DispCorr = No<BR> fudgeQQ = 1<BR> free_energy = no<BR> init_lambda = 0<BR> sc_alpha = 0<BR> sc_sigma = 0.3<BR> delta_lambda = 0<BR> disre_weighting = Conservative<BR> disre_mixed  
; = FALSE<BR> dr_fc = 1000<BR> dr_tau = 0<BR> nstdisreout = 100<BR> orires_fc = 0<BR> orires_tau = 0<BR> nstorireout = 100<BR> em_stepsize = 0.01<BR> em_tol = 100<BR> niter = 20<BR> fc_stepsize &nbs
p; = 0<BR> nstcgsteep = 1000<BR> ConstAlg = Lincs<BR> shake_tol = 0.0001<BR> lincs_order = 4<BR> lincs_warnangle = 30<BR> bd_temp = 600<BR> bd_fric = 41063.2<BR> ld_seed = 1993<BR> cos_accel = 0<BR> userint1 &n
bsp; = 0<BR> userint2 = 0<BR> userint3 = 0<BR> userint4 = 0<BR> userreal1 = 0<BR> userreal2 = 0<BR> userreal3 = 0<BR> userreal4 = 0<BR>grpopts:<BR> nrdf: 1274.77 32214.2<BR> ref_t: 0 0<BR> &nb
sp; tau_t: 0 0<BR> acc: 0 0 0<BR> nfreeze: Y Y Y N N N<BR> energygrp_excl[ 0]: 0<BR> efield-x:<BR> n = 0<BR> efield-xt:<BR> n = 0<BR> efield-y:<BR> n
= 0<BR> efield-yt:<BR> n = 0<BR> efield-z:<BR> n = 0<BR> efield-zt:<BR> n = 0<BR>CPU= 0, lastcg= 5896, targetcg= 2948, myshift= 0<BR>nsb->shift = 1, nsb->bshift= 0<BR>Neighbor Search Blocks<BR>nsb->nodeid: 0<BR>nsb->nnodes: 1<BR>nsb->cgtotal: 5897<BR>nsb->natoms: 17023<BR>nsb->shift: 1<BR>nsb->bshift: 0<BR>Nodeid index homenr cgload workload<BR> 0 0 17023 5897 5897</P>
<P>Max number of bonds per atom is 4<BR>Table routines are used for coulomb: TRUE<BR>Table routines are used for vdw: FALSE<BR>Using a Gaussian width (1/beta) of 0.288146 nm for Ewald<BR>Cut-off's: NS: 0.9 Coulomb: 0.9 LJ: 0.9<BR>Generated table with 500 data points for COUL.<BR>Tabscale = 500 points/nm<BR>Generated table with 500 data points for LJ6.<BR>Tabscale = 500 points/nm<BR>Generated table with 500 data points for LJ12.<BR>Tabscale = 500 points/nm<BR>Generated table with 750 data points for Ewald.<BR>Tabscale = 500 points/nm<BR>Generated table with 750 data points for LJ6.<BR>Tabscale = 500 points/nm<BR>Generated table with 750 data points for LJ12.<BR>Tabscale = 500 points/nm<BR>Going to determine what solvent types we have.<BR>There are 5371 molecules, 5897 charge groups and 17023 atoms<BR>There are 0 optimized solvent molecules on node 0<BR>There are 5370 optimized water molecules on node 0<BR>Will do PME
sum in reciprocal space.</P>
<P>++++++++ PLEASE CITE THE FOLLOWING REFERENCE ++++++++<BR>U. Essman, L. Perela, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen <BR>{A smooth particle mesh Ewald method<BR>J. Chem. Phys. 103 (1995) pp. 8577-8592<BR>-------- -------- --- Thank You --- -------- --------</P>
<P>Using the FFTW library (Fastest Fourier Transform in the West)<BR>Center of mass motion removal mode is Angular<BR>We have the following groups for center of mass motion removal:<BR> 0: rest, initial mass: 2.79603e+006<BR>There are: 17023 Atom<BR>Removing pbc first time<BR>Done rmpbc</P>
<P>Constraining the starting coordinates (step -2)</P>
<P>++++++++ PLEASE CITE THE FOLLOWING REFERENCE ++++++++<BR>S. Miyamoto and P. A. Kollman<BR>SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid<BR>Water Models<BR>J. Comp. Chem. 13 (1992) pp. 952-962<BR>-------- -------- --- Thank You --- -------- --------</P>
<P><BR>++++++++ PLEASE CITE THE FOLLOWING REFERENCE ++++++++<BR>B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije<BR>LINCS: A Linear Constraint Solver for molecular simulations<BR>J. Comp. Chem. 18 (1997) pp. 1463-1472<BR>-------- -------- --- Thank You --- -------- --------</P>
<P><BR>Initializing LINear Constraint Solver<BR> number of constraints is 923<BR> average number of constraints coupled to one constraint is 2.9</P>
<P> Rel. Constraint Deviation: Max between atoms RMS<BR> Before LINCS 0.009653 781 782 0.003166<BR> After LINCS 0.000082 712 713 0.000012</P>
<P>Going to use C-settle (5370 waters)<BR>wo = 0.333333, wh =0.333333, wohh = 492.758, rc = 0.081665, ra = 0.0384756<BR>rb = 0.0192378, rc2 = 0.16333, rone = 1, dHH = 0.16333, dOH = 0.1</P>
<P>Constraining the coordinates at t0-dt (step -1)<BR> Rel. Constraint Deviation: Max between atoms RMS<BR> Before LINCS 0.012124 597 599 0.001483<BR> After LINCS 0.000887 591 593 0.000160</P>
<P>Started mdrun on node 0 Thu Sep 23 01:03:05 2004<BR>Initial temperature: 27559.8 K<BR>Grid: 12 x 12 x 12 cells</P>
<P>Testing x86 processor CPUID...</P>
<P>Testing x86 SSE capabilities...<BR>CPU and OS support SSE.<BR>Using Gromacs SSE single precision assembly innerloops.</P>
<P> Step Time Lambda Annealing<BR> 0 0.00000 0.00000 1.00000</P>
<P> Rel. Constraint Deviation: Max between atoms RMS<BR> Before LINCS 0.041915 331 332 0.008390<BR> After LINCS 0.000271 494 495 0.000042</P>
<P>Fatal error: Determinant = 3401282536675688800000.000000</P>
<P> </P>
<P>md.mdp</P>
<P>title = 649R1_bd <BR>cpp = C:/Programmi/GROMACS/bin/cpp.exe <BR>constraints = all-bonds<BR>integrator = bd<BR>tinit = 0.0<BR>dt = 0.004 ; ps !<BR>nsteps = 25000 ; total 100 ps.<BR>comm_mode = Angular<BR>nstcomm = 1<BR>nstxout &n
bsp; = 500<BR>nstenergy = 500<BR>nstvout = 1000<BR>nstfout = 0<BR>nstlist = 100 <BR>ns_type = grid<BR>coulombtype = PME<BR>rcoulomb = 0.9<BR>rlist = 0.9<BR>rvdw = 0.9<BR>fourierspacing = 0.12<BR>fourier_nx = 0<B
R>fourier_ny = 0<BR>fourier_nz = 0<BR>pme_order = 6<BR>ewald_rtol = 1e-5<BR>optimize_fft = yes<BR>; Freeze groups<BR>freezegrps = backbone<BR>freezedim = Y Y Y<BR>; Berendsen temperature coupling is on in three groups<BR>Tcoupl = berendsen<BR>tau_t = 0.1 0.1<BR>tc-grps = Protein SOL <BR>ref_t = 600 600 <BR>; Pressure coupling is on<BR>Pcoupl  
; = no<BR>pcoupltype = isotropic<BR>tau_p = 0.5<BR>compressibility = 4.5e-5<BR>ref_p = 1.0<BR>; Generate velocites is on at 600 K.<BR>gen_vel = yes<BR>gen_temp = 600.0<BR>gen_seed = 173529<BR>; Langevin Dynamics<BR>bd_temp = 600<BR>bd_fric = 41063.164<BR>ld_seed &
nbsp; = 1993<BR>; Simulated Annealing<BR>annealing = yes<BR>zero_temp_time = 100<BR>; ENERGY GROUP EXCLUSIONS = <BR>; Pairs of energy groups for which all non-bonded interactions are excluded = <BR>energygrp_excl = </P>
<P> </P>
<P> </P>
<P><BR> </P>
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