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.
Regards,
Ramesh Cheerla.
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
