What happened to GROMACS? We had done lots of simulations with ATP bound protein with gromacs 4.6.3 and GROMOS96 43a1 forcefield. Now with the same pdb file, we are getting error:
Program pdb2gmx, VERSION 4.6.3 Source code file: /home/dr-seema/Desktop/gromacs-4.6.3/src/kernel/pdb2gmx.c, line: 727 Fatal error: Atom PG in residue ATP 801 was not found in rtp entry ATP with 36 atoms while sorting atoms. HELP!! Tried changing PG to P as seen in gromos43a1.atomtypes file for ATP, nothing works.... -- 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 [email protected].
