Hey Daniel :)
This doesn’t make sense as the molecule should fly apart with always > positive PE. > > You need a force to make things fly apart, but the force has little to do with the absolute PE. It's the gradients that do it. And as Justin points out, your system can choose between positive PE and even more positive PE. Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. -- 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.
