[gmx-users] defining a 3 body user defined potential

Ivan Gladich igladich at purdue.edu
Mon Oct 25 14:46:57 CEST 2010

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

Room: 265C
e-mail: igladich at purdue.edu
web page: http://web.ics.purdue.edu/~igladich/


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