[gmx-users] Lennard Jones and Buckingham potential together in one simulation

Mark Abraham mark.j.abraham at gmail.com
Thu May 4 15:49:39 CEST 2017


This procedure is usually motivated by trying to mix force fields that were
never intended to be used together, and thus need to be shown work well
together. In that case, you may as well parameterize a consistent model.

Technically, you might be able to get this to work, but each atom in
GROMACS can have only one set of VDW parameters, so you need to make the
same parameters work with both functional forms, and this either impossible
or tricky. The best bet is using tabulated interactions. Don't try to set
up your intended target simulation in your first attempt - make something
simple that lets you prove to yourself you have the interactions working
the way that you think they should, then add complexity.


On Wed, May 3, 2017 at 8:41 PM Narjes Khosravian <
narjes.khosravian at chalmers.se> wrote:

> Dear gromacs users,
> I am trying to  use Lennard Jones and Buckingham potential  together in
> one simulation as part of my system is treated by LJ and rest by Buck
> potential.
> My question is that how I can include Lennard Jones parameters in topology
> file while my [defaults ] was chosen 2  1 to consider Buckingham parameter?
> I have created table for buck and LJ.
> I greatly appreciate for any guide in this matter.
> Narjes
>  Narjes Khosravian
>  Postdoc Researcher
>  Department of Physics, Materials and Surface Theory
>  Chalmers University of Technology
>  SE-412 96 Göteborg, Sweden
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