[gmx-users] Using Poisson mean field approximation for electrostatic interactions

Sikandar Mashayak symashayak at gmail.com
Fri May 6 18:09:55 CEST 2016


My objective is to use Poisson equation based mean field approximation for
the electrostatic interactions. So, I need to figure out how to achieve
this in Gromacs.

I understand PME uses Poisson equation for the long-range component in
addition to the direct Coulomb sum for the pairs within a specified cut-off

So, to keep only Poisson part of the electrostatic, I should set
short-range Coulomb sum to be zero. This can be achieved, as I understand,
by using "pme-user" setting for the Coulomb and setting 2 and 3 coulumns in
the table.xvg to zero.

I would appreciate if someone could verify that the above approach is
correct way to approximate Poisson mean field approximation for
electrostatic interactions.


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