[gmx-users] User-PME

[Mark Abraham]

Hi,

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.

Mark


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

> 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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