[gmx-developers] Modification of calculation of the force

Mark Abraham Mark.Abraham at anu.edu.au
Sun Aug 9 03:09:14 CEST 2009

Camilo Andrés Jimenez Cruz wrote:
> Hi everybody.
> I would like your advise in modifying the source code of gromacs, in
> such a way that the force is calculated by using a modified potential
> that goes like V' = V + function(V), where function(V) is a simple
> function of V (or Force = Force + function(Force)).
> I just started checking the code, but I thought your help could save
> me many days.

Indeed. This kind of chicanery is best performed by using tabulated 
nonbonded interactions, which are discussed in detail in the manual. No 
code changes are required.


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