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

Dawid das addiw7 at googlemail.com
Mon Jan 2 16:46:02 CET 2017

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?

Secondly, for all my calculations I do not specify

fourier-nx, -ny and -nz

parameters. On what basis are they chosen to be default?

I could not find answers to these questions in the manual.

Best regards,
Dawid Grabarek

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