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

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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