Dear GROMACS experts I'd like to change the vdW potential function depending on whether it is intermolecular interaction or intramolecular one.
Which routine should I change to realize this simulation ? I have tried to modify src/gmxlib/nonbonded/nb_generic.c ,but I can not distinguish between inter- or intra-. I'd like to use this in ~1000 molecules(~44000 atoms) simulation. Thank you -- 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.
