Dear Justin, > Does your topology specify the proper intramolecular exclusions? What > is(are) the molecule(s)?
No bonds, no exclusions. The whole crystal is modelled by ions interacting via forces of the Coulomb and Buckingham types. In fact, there is an X-Y-X angle force type which does have an effect on forces and energy. Shell particles, on the other hand, are defined via the [polarization] section as quasi-bonds. That's all. > Try nstlist = 1. The shell positions are solved via SCF (EM), so you need > to update the neighbor list very frequently. Thanks for the trick. Tried but to no avail (very same results). Although shells should have their weight in the model, I expect them not to frequently change partner -each is ultimately connected to its core atomic site. In addition, there are no more bonds in the system i, thus, don't see the point in regenerating pairs. Is there a process -I should get to know about- which autogenerates bonds? Thanks al lot for you help. Best regards, toma -- 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.