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

[Mark Abraham]

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
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