> > >> >> He he, childish :) > > David, no offense intended. I just think that when applied to solids, the entire concept of what works so well for biomolecular systems becomes a bit of a joke. And vice versa, to be fair. Spoken from experience, really -- we here used Gromacs to simulate things that I keep telling people not to simulate with Gromacs, and it got published!. :)
In any case, I second what was said above re: # of exclusions. Solid-state potentials use smooth drop-offs to exclude long-range interactions between close neighbor sharing elements, so looking into David's suggestion may in fact fix the issues immediately. Alex -- 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.
