Hi, Whether you will have a reasonable way to have your nonbonded interaction parameters combine with combination rules is up to you to decide, but AFAIK this should work. You will have a much better time trouble shooting your setup if you use http://manual.gromacs.org/documentation/current/user-guide/mdrun-features.html#re-running-a-simulation rather than some contrived simulation to evaluate potential energies.
Mark On Wed, May 2, 2018 at 1:27 PM Samuel Ntim <samuel.n...@live.co.uk> wrote: > Dear All, > > I will be working with a system having Lennard-Jones interactions between > some species and Buckingham interactions between other species. I know this > is possible using tables. > > As a first check to be sure I am doing the right thing, I set up a minimal > system of two particles fixed in their initial positions and without > charges. When I run a short simulation on this system with and without > tables, I get similar non-bonded energy contributions to the total energy. > > However, when I increase the number of particles to three, each > equidistant from the the other two, I get a different contribution with > tables, from without tables. Without tables, I get about three times the > contribution in the previous set up (which is what I expect), but with > tables the energy is only slightly different from that of the two-particle > system. > > I have attached the two simple systems and the files used in running the > simulations in a .rar file here< > https://www.dropbox.com/s/v9x7zb0tu4mkn5p/SIMPLE.rar?dl=0>. > > I will be glad to have someone point me in the right direction. Thank you. > > > Best regards, > Samuel > -- > 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.