[gmx-developers] Modification of calculation of the force

Pieter van 't Hof pieter.van.t.hof at logica.com
Sun Aug 9 10:21:31 CEST 2009


In Gromacs 4 you can set the environment variable GMX_NB_GENERIC (using
in bash:$ export GMX_NB_GENERIC=1)
Then plain C loops in src/gmxlib/nonbonded/nb_generic.c will be used.
This is where the forces per atom are calculated. From there on you can
implement the function you want.

On Sat, 2009-08-08 at 17:22 -0400, 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.
> I am using gromacs-4.0.5, but I don't have a requirement to stick to
> this version.
> Thanks in advance!

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