[gmx-users] How the default parameters for PME (particle mesh Ewald) are chosen?

[Dawid das]

I went through this manual before posting these questions, and I'm sorry if
I'm to blind to see that but
I don't understand how they would answer my questions. Could you give me a
clearer explanation, please?

Dawid

2017-01-02 18:19 GMT+01:00 Mark Abraham <mark.j.abraham at gmail.com>:

> On Mon, Jan 2, 2017 at 3:46 PM Dawid das <addiw7 at googlemail.com> wrote:
>
> > Dear All,
> >
> > I have at least two questions regarding PME in Gromacs 5.0.4.
> >
> > Firstly, in my *.log file there is a line that reads
> >
> > Will do ordinary reciprocal space Ewald sum.
> > Using a Gaussian width (1/beta) of 0.384195 nm for Ewald
> >
> > Is "beta" the relative weight of direct and reciprocal sums? If this is
> the
> > default value,
> > how to control this parameter?
> >
>
> No. See ewald-rtol at
> http://manual.gromacs.org/documentation/2016/user-guide/
> mdp-options.html#ewald
>
>
> >
> > Secondly, for all my calculations I do not specify
> >
> > fourier-nx, -ny and -nz
> >
> > parameters. On what basis are they chosen to be default?
> >
>
> See above link.
>
> Mark
>
>
> > I could not find answers to these questions in the manual.
> >
> > Best regards,
> > Dawid Grabarek
> > --
> > 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-request at 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-request at gromacs.org.
>