[gmx-users] How the default parameters for PME (particle mesh Ewald) are chosen?
addiw7 at googlemail.com
Mon Jan 2 16:46:02 CET 2017
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
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.
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