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

[Dr. Vitaly Chaban]

> 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