[gmx-users] Is it possible to use the standard functional forms for the potentials and tabulated ones at the same time?

[Berk Hess]

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: herbers at csi.tu-darmstadt.de
Date: Mon, 20 Sep 2010 15:42:01 +0200
To: gmx-users at gromacs.org
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

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