[gmx-developers] external potential ?
schraven at mpip-mainz.mpg.de
Wed Feb 11 12:10:27 CET 2004
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
Pim Schravendijk - PhD Student
Max Planck Institute for Polymer Research
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 ?
> Do you Yahoo!?
> Yahoo! Finance: Get your refund fast by filing online.
> gmx-developers mailing list
> gmx-developers at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
More information about the gromacs.org_gmx-developers