[gmx-users] Tabulated potentials and normal nonbonded interaction at the same time

Gareth Tribello gareth.tribello at gmail.com
Wed Sep 15 20:33:15 CEST 2010


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:



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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