Is there any handy way to decouple two molecules (defined as the same group or anyhow) upon free energy calculation?
The case is applicable to ionic systems, for instance. ========================================= If molecules for decoupling are submitted via an index file: Fatal error: Did not find any molecules of type 'A_B' for coupling" ========================================= If molecules for decoupling are submitted as to groups: "couple-moltype = A B": Fatal error: Did not find any molecules of type 'A B' for coupling" Thanks. -- 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.
