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

Mark Abraham mark.j.abraham at gmail.com
Mon Jan 2 18:19:44 CET 2017


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.
>


More information about the gromacs.org_gmx-users mailing list