Hi, To avoid complex book keeping and parameter checking, you can only run with no tabulated interactions or all tabulated interactions.
But there are standard tables for LJ+Coulomb in the share/top directory. I don't know what you mean with surface. A uniform surface can be done with a tabulated potential (see the mdp wall section), that can be combined with standard, non-tabulated non-bonded interactions. Berk From: [email protected] Date: Mon, 20 Sep 2010 15:42:01 +0200 To: [email protected] Subject: [gmx-users] Is it possible to use the standard functional forms for the potentials and tabulated ones at the same time? I have a question regarding potential forms used in GROMACS: Is it possible to use the standard functional forms for the potentials and tabulated ones at the same time? The system I'm looking at is a molecule on a surface. And ideally I want to tabulate the surface interactions and treat the rest of the interactions (nonbonded inter- and intramolecular interactions between two molecules) with simple combination rules. Is that possible? Or is it that once I tabulate one interaction, I have to tabulate the others as well? Thanks. Claudia -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
