[gmx-users] external potential ?

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 11 10:06:01 CET 2004

On Wed, 2004-02-11 at 09:47, 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 ?

constant acceleration is implemented, group based
electric fields are possible too. both require mdp file entries.

if you want something else, hack it into  sim_util.c instead of the
electric field code (calc_f_el)
> 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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