Dear all, i am doing a sampling method and in a stage of completion But unfortunatelymy topol.top file is missing and am really helpless .i cant continue the simulation.i have the tpr file adn pdb file at last step.i tried to create the top file from
*g_x2top -f beta_md17.tpr -o topol.top -ff select* when it prompts for a force field i selected charmm27 which is what i used for the simulation it give me the following error Reading file beta_md17.tpr, VERSION 4.5.3 (single precision) Reading file beta_md17.tpr, VERSION 4.5.3 (single precision) ------------------------------------------------------- Program g_x2top, VERSION 4.5.3 Source code file: g_x2top.c, line: 505 Fatal error: No or incorrect atomname2type.n2t file found (looking for charmm27.ff) For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors i* tried to use pdb2gmx as well pdb2gmx -f 2.pdb -o 2.gro -p topool.top * End terminus GLU-56: COO- Opening force field file /sw/gromacs-4.5.3/share/gromacs/top/charmm27.ff/aminoacids.arn Opening force field file /sw/gromacs-4.5.3/share/gromacs/top/charmm27.ff/dna.arn Opening force field file /sw/gromacs-4.5.3/share/gromacs/top/charmm27.ff/rna.arn Checking for duplicate atoms.... Now there are 16 residues with 247 atoms Chain time... Making bonds... Number of bonds was 250, now 250 Generating angles, dihedrals and pairs... Before cleaning: 649 pairs Before cleaning: 654 dihedrals Keeping all generated dihedrals Making cmap torsions...There are 14 cmap torsion pairs There are 654 dihedrals, 35 impropers, 444 angles 640 pairs, 250 bonds and 0 virtual sites Total mass 1860.928 a.m.u. Total charge -3.000 e Writing topology Processing chain 2 (3 atoms, 3 residues) There are 0 donors and 0 acceptors There are 0 hydrogen bonds Warning: Starting residue NA2139 in chain not identified as Protein/RNA/DNA. Warning: Starting residue NA2140 in chain not identified as Protein/RNA/DNA. Warning: Starting residue NA2141 in chain not identified as Protein/RNA/DNA. Problem with chain definition, or missing terminal residues. This chain does not appear to contain a recognized chain molecule. If this is incorrect, you can edit residuetypes.dat to modify the behavior. 8 out of 8 lines of specbond.dat converted successfully ------------------------------------------------------- Program pdb2gmx, VERSION 4.5.3 Source code file: resall.c, line: 581 Fatal error: Residue 'NA' not found in residue topology database For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors
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