[gmx-developers] external potential ?

[Pim Schravendijk]

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?

Greetings, Pim

--
Pim Schravendijk - PhD Student
Max Planck Institute for Polymer Research
http://www.mpip-mainz.mpg.de/~schraven/

On Wed, 11 Feb 2004, Michael Brunsteiner wrote:

> Dear all,
> Can I apply an external potential (possibly tabulated) acting on
> all particles in my simulation box, e.g. a kind of PMF (f(z))
> to represent a surface ?
> If not, where in the source-code would be the best place
> to implement such an external potential ?
> cheers,
> Michael
> 
> 
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