Hi, Offhand, gen-pairs won't work without matching pairtypes, but nonbond_params will override anything that might have been looked up from pairtypes.
Mark On Mon, Apr 3, 2017 at 2:39 PM Vries, de, H.W. < h.w.de.vrie...@student.rug.nl> wrote: > Dear all, > > I was wondering: what priority does GROMACS use for comparing > [nonbond_params], [pairtypes], and gen-pairs-based cross-terms? > > I.e., are pairtypes additive to gen-pairs, with nonbond_params overwriting > any cross-term defined through cross-terms? > > The reason I am asking is that I am currently using tabulated potentials > with gen-pairs = no, but I noticed that adjusting cross-terms defined > through [pairtypes] does very little to my simulated properties, whereas > doing the exact same thing under [nonbond_params] does seem to > significantly alter outcomes (i.e. the desired effect). I read the > documentation, but am still slightly confused. > > thank you for reading! Would be great to hear from someone. > > best regards, > > Henry de Vries > > -- > Henry de Vries > Student Topmaster Nanoscience > Micromechanics of Materials Group > tel: +31 (0)6-30520328 <+31%206%2030520328> > office: X5113.0129 > Nijenborgh 4, 9747AG > Groningen, Netherlands > -- > 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. > -- 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.
