Hallo, I am observing a strange behaviour with gromacs 2016.1. I calculate the potential energy for a charge in a cubic box of 50 nm in vacuum with
coulombtype = Cut-off vdwtype = Cut-off nstlist = 10 ns_type = grid rlist = 1.0 rcoulomb = 1.0 rvdw = 1.0 pbc = xyz if I set cutoff-scheme = group I get (just one step mdrun) a Coulomb (SR) energy term of zero as expected. If, however, cutoff-scheme = verlet the Coulomb (SR) energy is different from zero (in the order of tens of kJ/mol). This term becomes smaller if I increase the rcoulomb. Has anybody dealt with similar behaviour? How could I set the mdp options with verlet to avoid this? Thanks! Serena -- 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.
