[gmx-developers] Modification of calculation of the force

[Mark Abraham]

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.

Mark