Hi all, I think I understand how it works, but to double-check... There's a paper describing a setup of intramolecular interactions for boron nitride ( https://pubs.acs.org/doi/10.1021/acs.jpclett.7b03443), in which non-bonded interactions *within* 1-4 were set up in the following way: LJ is off, but all electrostatic interactions are on. This is to achieve a better representation of the phonon spectrum and in fact it appears physically correct.
Does this mean setting nrexcl to 1 for the crystal topology and creating a table of nonbond_param between B and N with sigma and epsilon equal to 0? Thanks, 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.
