[gmx-users] defining a 3 body user defined potential
kgp.amit at gmail.com
Mon Oct 25 19:33:35 CEST 2010
Thank you very much for the input Ivan.
On Mon, Oct 25, 2010 at 5:46 AM, Ivan Gladich <igladich at purdue.edu> wrote:
> Dear Amit
> As far as I know, 3-body interaction potential is not defined in
> gromacs. If you want to introduce it in Gromacs, you have to change the
> source code. It is not easy but not impossible and it was already done
> for TIP4P, see Kumar and Skinner, J. Phys. Chem. B, 112,8311-8318, 2008
> I hope this help
> Amit Choubey wrote:
> > Hi all,
> > I was wondering if there is a way to define user defined potential which
> > involves 3 particles. Thank you for any input.
> > Amit
> Ivan Gladich, Ph.D.
> Dreyfus Postdoctoral Fellow
> Department of Chemistry
> Purdue University
> 560 Oval Drive, box 140
> West Lafayette
> IN 47906 USA
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> e-mail: igladich at purdue.edu
> web page: http://web.ics.purdue.edu/~igladich/
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