[gmx-users] Polarization term in non-boded potential - Regd

ramesh cheerla rameshgromacs at gmail.com
Mon May 21 16:23:17 CEST 2012

Hi all,

             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.

Ramesh Cheerla.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120521/7e1faa58/attachment.html>

More information about the gromacs.org_gmx-users mailing list