[gmx-users] User-defined Potentials in Gromacs

Francis Jing francijing at gmail.com
Wed Feb 26 05:45:27 CET 2014

Why "tabulated function" cannot resolve your question? It can do anything
as long as the interaction is two-body and distance-dependent.


On Wed, Feb 26, 2014 at 12:03 PM, cchan2242-c
<cchan2242-c at my.cityu.edu.hk>wrote:

> Hello everyone here!
> Currently I want to define a user-defined potentials for the purpose of
> doing molecular dynamics by interaction between certain atoms only.
> So I'm giving up the all-atom simulation and so the previously defined
> potentials in Gromacs which comprehensively includes interaction between
> all
> atoms.
> I have looked up "tabulated potential" in the manual and also the suggested
> document, neither of them actually helps the situation.
> As I am trying to use potentials from another paper which is much more
> complicated than the form of l-j potentials.
> Is there any way that I can redefined the form of the potentials? Or I have
> to turn my potentials into the form of l-j potentials introduced in the
> documents then input my own parameters?
> Anyone had experience with this is greatly appreciated.
> Kevin
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Zhifeng (Francis) Jing
Graduate Student in Physical Chemistry
School of Chemistry and Chemical Engineering
Shanghai Jiao Tong University

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