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-ne...@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 > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
