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
--
========================================
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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