-bash-3.00$ grompp -f md.mdp -c SWNT_6_6_144_b4em.gro -p SWNT_6_6_144.top -maxw arn 10 -pp :-) G R O M A C S (-: Gravel Rubs Often Many Awfully Cauterized Sores :-) VERSION 3.3.1 (-: Written by David van der Spoel, Erik Lindahl, Berk Hess, and others. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2006, 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. :-) grompp (-: Option Filename Type Description ------------------------------------------------------------ -f md.mdp Input, Opt! grompp input file with MD parameters -po mdout.mdp Output grompp input file with MD parameters -c SWNT_6_6_144_b4em.gro Input Generic structure: gro g96 pdb tpr tpb tpa xml -r conf.gro Input, Opt. Generic structure: gro g96 pdb tpr tpb tpa xml -rb conf.gro Input, Opt. Generic structure: gro g96 pdb tpr tpb tpa xml -n index.ndx Input, Opt. Index file -deshuf deshuf.ndx Output, Opt. Index file -p SWNT_6_6_144.top Input Topology file -pp processed.top Output, Opt! Topology file -o topol.tpr Output Generic run input: tpr tpb tpa xml -t traj.trr Input, Opt. Full precision trajectory: trr trj -e ener.edr Input, Opt. Generic energy: edr ene Option Type Value Description ------------------------------------------------------ -[no]h bool no Print help info and quit -[no]X bool no Use dialog box GUI to edit command line options -nice int 0 Set the nicelevel -[no]v bool yes Be loud and noisy -time real -1 Take frame at or first after this time. -np int 1 Generate statusfile for # nodes -[no]shuffle bool no Shuffle molecules over nodes -[no]sort bool no Sort molecules according to X coordinate -[no]rmvsbds bool yes Remove constant bonded interactions with virtual sites -load string Releative load capacity of each node on a parallel machine. Be sure to use quotes around the string, which should contain a number for each node -maxwarn int 10 Number of warnings after which input processing stops -[no]check14 bool no Remove 1-4 interactions without Van der Waals -[no]renum bool yes Renumber atomtypes and minimize number of atomtypes creating statusfile for 1 node... checking input for internal consistency... calling cpp... processing topology... Generated 1284 of the 1485 non-bonded parameter combinations Excluding 3 bonded neighbours for ICE 1 Excluding 2 bonded neighbours for SOL 804 processing coordinates... double-checking input for internal consistency... Velocities were taken from a Maxwell distribution at 300 K renumbering atomtypes... converting bonded parameters... # BONDS: 204 # ANGLES: 384 # PDIHS: 204 # LJ14: 552 # SETTLE: 804 initialising group options... processing index file... Analysing residue names: Opening library file /usr/local/gromacs/share/gromacs/top/aminoacids.dat There are: 805 OTHER residues There are: 0 PROTEIN residues There are: 0 DNA residues Analysing Other... Making dummy/rest group for Acceleration containing 2556 elements Making dummy/rest group for Freeze containing 2556 elements Making dummy/rest group for Energy Mon. containing 2556 elements Making dummy/rest group for VCM containing 2412 elements Number of degrees of freedom in T-Coupling group System is 5245.72 Making dummy/rest group for User1 containing 2556 elements Making dummy/rest group for User2 containing 2556 elements Making dummy/rest group for XTC containing 2556 elements Making dummy/rest group for Or. Res. Fit containing 2556 elements Making dummy/rest group for QMMM containing 2556 elements T-Coupling has 1 element(s): System Energy Mon. has 1 element(s): rest Acceleration has 1 element(s): rest Freeze has 1 element(s): rest User1 has 1 element(s): rest User2 has 1 element(s): rest VCM has 2 element(s): UNK rest XTC has 1 element(s): rest Or. Res. Fit has 1 element(s): rest QMMM has 1 element(s): rest Checking consistency between energy and charge groups... writing run input file... gcq#283: "Working in the Burger Kings, Spitting on your Onion Rings" (Slim Shady)