Hi, I tried to generate a .gro file for my MD simulation job, but since my protein contains a metal in it's active sites, the .gro file could not be generated. The error says, the metal is not defined in database and suggested to edit the residue.dat file. How can I edit this file to define my metal. Please, reply soon.
Regards, Aparna Chaturvedi -- 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].
