[gmx-users] Tabulated potentials and normal nonbonded interaction at the same time
mark.abraham at anu.edu.au
Thu Sep 16 03:35:37 CEST 2010
----- Original Message -----
From: Gareth Tribello <gareth.tribello at gmail.com>
Date: Thursday, September 16, 2010 4:33
Subject: Re: [gmx-users] Tabulated potentials and normal nonbonded interaction at the same time
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> I think what you need to do is use multiple tables. So you
> have one
> table for your CG-solvent interaction with itself and then
> another one
> for your CG-solvent (uncharged) interactions. (This second table
> would then just a tabulated version of the Lennard Jones interaction
> or whatever you are using.) This page might be of help:
While this would work, the key piece of information is that GROMACS will permit you to use different tables only for selected inter-energy-group interactions. So the OP needs suitable energy groups, and only one table. The other groups use the normal interactions.
> On Wed, Sep 15, 2010 at 5:40 PM, Thomas Schlesier
> <schlesi at uni-mainz.de> wrote:
> > Dear Gromacs-User,
> > i want to try to simulate an atomistic molecule with CG-
> solvent (uncharged).
> > For the atomistic molecule i want to use the normal non-bonded
> interactions,> but for the CG-solvent interaction with itself
> and the molecule i need a
> > tabulated potential.
> > So my question is, is that possible to do in Gromacs?
> > I looked a little bit into the manual and it seems that
> tabulated potentials
> > use the 'vdw_type' and/or the 'coulomb_type' keyword, which i
> will need for
> > the normal interactions.
> > Greetings
> > Thomas
> > --
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