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

Mark Abraham mark.j.abraham at gmail.com
Sat Mar 10 13:52:44 CET 2018


Yes, if you check out the documentation of tabulated non-bonded
interactions in the reference manual, you will see that you can apply
different tables for particles when drawn from different energy groups.


On Sat, Mar 10, 2018 at 1:06 AM Debdas Dhabal <ddhabal at seas.upenn.edu>

> 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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