[gmx-developers] external potential ?

[David van der Spoel]

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
> 
> --
> 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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-- 
David.
________________________________________________________________________
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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