[gmx-users] How to define a user-defined potential

Mark Abraham mark.j.abraham at gmail.com
Sun Jun 30 17:41:35 CEST 2019


In general, GROMACS supports only two-body interactions (apart from various
well known multi-body bond-style interactions), so unfortunately there is
no way to do what you want.


On Thu., 27 Jun. 2019, 07:50 Divya Rai, <drai550 at gmail.com> wrote:

>  I wanted to know how is it possible to model a user-defined potential and
> run MD simulation through Gromacs? The tabulated potential has a specific
> form as defined in the manuals. What if my potential lacks it? Taking an
> example of Muller-Brown, how can I use Muller Brown potential for my MD
> simulations through Gromacs?
> Kindly help.
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