-bash-3.00$ x2top -f SWNT_6_6_144.pdb -o SWNT_6_6_144.top -r SWNT_6_6_144.rtp :-) G R O M A C S (-: Good ROcking Metal Altar for Chronical Sinners :-) 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. :-) x2top (-: Option Filename Type Description ------------------------------------------------------------ -f SWNT_6_6_144.pdb Input Generic structure: gro g96 pdb tpr tpb tpa xml -o SWNT_6_6_144.top Output, Opt! Topology file -r SWNT_6_6_144.rtp Output, Opt! Residue Type file used by pdb2gmx 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 -scale real 1.1 Scaling factor for bonds with unknown atom types relative to atom type O -ff string select Select the force field for your simulation. -nexcl int 3 Number of exclusions -[no]H14 bool yes Use 3rd neighbour interactions for hydrogen atoms -[no]alldih bool no Generate all proper dihedrals -[no]remdih bool no Remove dihedrals on the same bond as an improper -[no]pairs bool yes Output 1-4 interactions (pairs) in topology file -name string ICE Name of your molecule -[no]pbc bool yes Use periodic boundary conditions. -[no]param bool no Print parameters in the output -[no]round bool yes Round off measured values -kb real 400000 Bonded force constant (kJ/mol/nm^2) -kt real 400 Angle force constant (kJ/mol/rad^2) -kp real 5 Dihedral angle force constant (kJ/mol/rad^2) Opening library file /usr/local/gromacs/share/gromacs/top/FF.dat Select the Force Field: 0: GROMOS96 43a1 force field 1: GROMOS96 43b1 vacuum force field 2: GROMOS96 43a2 force field (improved alkane dihedrals) 3: GROMOS96 45a3 force field (Schuler JCC 2001 22 1205) 4: GROMOS96 53a5 force field (JCC 2004 vol 25 pag 1656) 5: GROMOS96 53a6 force field (JCC 2004 vol 25 pag 1656) 6: OPLS-AA/L all-atom force field (2001 aminoacid dihedrals) 7: [DEPRECATED] Gromacs force field (see manual) 8: [DEPRECATED] Gromacs force field with hydrogens for NMR 9: Encad all-atom force field, using scaled-down vacuum charges 10: Encad all-atom force field, using full solvent charges 9 Looking whether force field file ffencadv.rtp exists Opening library file /usr/local/gromacs/share/gromacs/top/ffencadv.rtp WARNING: all CONECT records are ignored Generating bonds from distances... Opening library file /usr/local/gromacs/share/gromacs/top/ffencadv.atp There are 43 type to mass translations atom 144 Opening library file ffencadv.n2t There are 22 name to type translations There are 1 different atom types in your sample Generating angles and dihedrals from bonds... Before cleaning: 732 pairs Before cleaning: 732 dihedrals There are 204 dihedrals, 0 impropers, 384 angles 552 pairs, 204 bonds and 144 atoms gcq#297: "Cowardly refusing to create an empty archive" (GNU tar)