[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ?

Debdas Dhabal ddhabal at seas.upenn.edu
Sat Mar 10 01:06:02 CET 2018

Hello everyone,

This question may be very simple to most of the Gromacs user. I wonder if
Gromacs allow us to use both user-defined non-bonded potentials (Table
potential) as well as Gromacs predefined potential at the same time. For
example, if I have a system with a solute in a solvent and for
solvent-solvent nonbonded interaction, I want to use Gromacs defined LJ
potential but for solute-solvent nonbonded interaction, I want to use a
custom potential using a Table format. I know that solvent-solvent
interaction can also be incorporated in the Table file and we can run
Gromacs successfully, but I want to use Table potential only for which
Gromacs does not have predefined form.   Is it possible ?. If so, I would
be grateful if someone could suggest me to how to do that?.

I will appreciate all your valuable inputs. Thanks so much in advance.

Debdas Dhabal
Postdoctoral Researcher.
SEAS, Department of Chemical and Biomolecular Engineering,
The University of Pennsylvania, Philadelphia, PA 19104, USA.

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