[EMAIL PROTECTED] wrote: > Dear GROMACS users: > I want to simulate a complex composed by a protein and an ATP molecule, > and when I use the pdb2gmx to build the topology file and transfer > the*pdb* file to *gro* file, it said "/Fatal error: Atom PG in residue > ATP 1 not found in rtp entry with 36 atoms while sorting atoms/", So how > can I build the *top* file and *gro* file for ATP molecular and simulate > the protein molcular and ATP molecule simultaneity?
By reading chapter 5 of the manual thoroughly, understanding how the rtp files work for your force field and modifying your .pdb file and/or force field files to work suitably. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
