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

Gabriele Lanaro gabriele.lanaro at gmail.com
Tue Mar 19 18:52:55 CET 2013


Thank you! This is a very good suggestion.


On Mon, Mar 18, 2013 at 11:49 PM, Dr. Vitaly Chaban <vvchaban at gmail.com>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?
>
>
> Tabulate it.
>
>
> Dr. Vitaly Chaban
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