[gmx-users] Born-Mayer-Huggins type pair potential

[Justin Lemkul]

On 3/18/13 7:49 PM, Gabriele Lanaro wrote:
> Hi!
> I would like to simulate halkali halides in GROMACS by using the Tosi-Fumi
> potential.
>
> The potential is of this kind (Born Mayer Huggins), with an exponential, a
> 6th, 8th powers and the coulomb term:
>
> U(r) = Ae^(-r/rho)  - C/r^6  -D/r^8 + (q1 q2)/(4 pi eps r)
>
> Did somebody used anything of this kind? Is there a way to use this
> potential in GROMACS? Do you have any suggestions?
>

Tabulated potentials are probably the most painless route.

-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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