[gmx-developers] external potential ?
David van der Spoel
spoel at xray.bmc.uu.se
Wed Feb 11 12:29:09 CET 2004
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
modify calc_f_el in sim_util.c
> Greetings, Pim
> 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 ?
> > cheers,
> > Michael
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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