Hello everybody, I want to convert a .pdb file into a .gro using pdb2gmx but I have some troubles with hydrogen coordinates : they are all modified by pdb2gmx during the process. Actually, all hydrogens have been added previously (with CHARMM), as well as the N- and C-terminal patches. When I give my pdb file to pdb2gmx. all the coordinates of these atoms are (slighlty) changed, according the rules defined in the .hdb and .tdb files, I guess. I have tried without the -ignh option, but N- and C-terminal atoms coming from the .tdb file are not recognized by pdb2gmx. I have tried with the -ignh option but that modified my coordinates...
Any suggestion will be welcome! Nicolas -- [ Nicolas Sapay Ph.D. ] University of Calgary, Dept. of Biological Sciences 2500 University Dr. NW, Calgary AB, T2N 1N4, Canada Tel: (403) 220-6869 Fax: (403) 289-9311 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
