[gmx-users] User-PME

[Mark Abraham]

Good idea. If my idea is right, then you should be able to change the table
and observe that the reciprocal space part does not change... I would
certainly look at what the potential is for systems for two atoms at a
range of distances.

Mark


On Wed, Aug 6, 2014 at 11:44 AM, O'Neill, David <D.O-Neill at warwick.ac.uk>
wrote:

> Mark,
>
> Thankyou for your response. Knowing this makes my life much easier,
> although I will of course run a test system to check.
>
> Regards,
>
> David
> ________________________________________
> 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
>
> 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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