D.O-Neill at warwick.ac.uk
Wed Aug 6 19:00:57 CEST 2014
Thankyou for your response. Knowing this makes my life much easier, although I will of course run a test system to check.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Mark Abraham <mark.j.abraham at gmail.com>
Sent: 06 August 2014 16:10
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] User-PME
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.
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