Dear all, I am a beginner with gromacs and I have already done some online tutorials. I am now trying to create from a PDB coordinate file (a CTAB molecule) the corresponding .GRO and .TOP files to run MD simulations.
gmx pdb2gmx -f ctab.pdb -o ctab_processed.gro -water spce then choose FF gromos96 53a6 but get error message: Residue 'XXX' not found in topology database I am sure this FF has been used for this molecule before and I cannot find this CTAB on the residue database. What can I do? Thanks, Adriano -- ------------------------------ This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.