Dear justin I want to creat topology file tfe by ffopls.I get pdb file tfe and add atoms and bond tfe atoms to ffoplsrtp file in top file gromacs.so in hdd I add hydrogen atoms.when I do pdb2gmx -f tfe.pdb.I get this message: Opening library file /usr/local/gromacs/share/gromacs/top/ffoplsaa.rtp Residue 56 Sorting it all out... Opening library file /usr/local/gromacs/share/gromacs/top/ffoplsaa.hdb Opening library file /usr/local/gromacs/share/gromacs/top/ffoplsaa-n.tdb Opening library file /usr/local/gromacs/share/gromacs/top/ffoplsaa-c.tdb
Back Off! I just backed up topol.top to ./#topol.top.8# Processing chain 1 (9 atoms, 1 residues) There are 0 donors and 0 acceptors There are 0 hydrogen bonds Program pdb2gmx, VERSION 3.3.2 Source code file: resall.c, line: 436 Fatal error: Residue 'TFE' not found in residue topology database thank you foe your advise. karbalaee _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
