[gmx-users] User-PME

Mark Abraham mark.j.abraham at gmail.com
Wed Aug 6 17:10:44 CEST 2014


Haven't looked at the code, but the table maps to the real space part only,
because it shares the implementation with the other kinds of user tables,
for which reciprocal-space considerations do not apply.


On Wed, Aug 6, 2014 at 8:36 AM, O'Neill, David <D.O-Neill at warwick.ac.uk>

> Hello gromacs users,
> I have a question about the mdp option User-PME. I am right in saying that
> if I choose a potential for the electrostatics, f(r) in my user tables, it
> is just for the real space part of the Ewald sum and then User-PME
> calculates the reciprocal and self-correction terms? Or do I need to
> include these in the f(r) function in my user tables?
> Any help is much appreciated.
> Regards
> David
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