[gmx-developers] external potential ?
schraven at mpip-mainz.mpg.de
Fri Mar 26 10:55:56 CET 2004
Pim Schravendijk - PhD Student
Max Planck Institute for Polymer Research
On Wed, 11 Feb 2004, David van der Spoel wrote:
> On Wed, 2004-02-11 at 12:10, Pim Schravendijk wrote:
> > Actually I am interested in doing the same. I haven't looked into the code
> > of gromacs yet, but I know that at least in gromos there is a function
> > where all nonbonded interactions are calculated, and the resulting force
> > is added to the force array of the atoms, where this could be done.
> > Is there a gromacs function which would cover more or less these
> > calculations?
> modify calc_f_el in sim_util.c
> > Greetings, Pim
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