[gmx-users] Polarization term in non-boded potential - Regd
rameshgromacs at gmail.com
Mon May 21 16:23:17 CEST 2012
I am planing to use Gromacs for the simulation of my system,
for which the non-bonded interaction potential has the polarization term
as -Dij/(rij**4) in addition to the Bucking ham potential and
electrostatic interactions. So the non-bonded potential will appear as
U(r)NB = A exp( -rij B) - C/rij**6 - D/rij**4 +
qiqj/rij Here the units for the polarization term is nm^4 Kcal/mol
How can I handle this kind of potentials in gromacs ? Can I use tabulated
potential for this ?
Please help me in this regard,
Thank you in advance.
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