[gmx-users] Applying a Lennard-Jones Gauss potential function for TIP5P water

Justin Lemkul jalemkul at vt.edu
Thu Apr 18 13:39:34 CEST 2013

On 4/18/13 7:31 AM, Andrish Reddy wrote:
> Greetings,
> I am simulating a box of TIP5P waters and I would like to know if it is possible to change the standard LJ potential function to a more complex one (LJ-Gauss), while keeping the coulombic interaction standard. The custom potential will act between the oxygen atoms only and has the form:
> eps*[(sig/r)^12 - 2*(sig/r)^6] - epsG*[exp-(((r-rG)^2) / (2*sigG^2))] where epsG, sigG and rG are new parameters.
> Can this be accomplished using tables, a custom force field / topology, or other?
> I would appreciate any suggestions relating to how this can be done.

Tabulated potentials are the best bet.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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