Berk Hess wrote:
Hi,
Do not "randomly" change the fourierspacing.
Are you really using PME in vacuum?
The box size can only change if you have pressure coupling turned on,
which should, obviously, should not do in vacuum.
This suggests adding a warning about pressure coupling when the atomic
distribution is strongly non-homogeneous... but what's an easy test for
that? Is a 3x3x3 grid search in grompp out of the question? More than
50% variation in atom number density per grid volume would probably pick
up vacuum simulations but not show false-positive membrane simulations.
Mark
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