Dear GROMACS users and developers,
In GMX 4.6 or up, 'mdrun' can automatically adjust direct and
reciprocal part of PME calculation to boost up speed. But how does it
actually implemented in the code? I tried to manually set PME cutoff
and fourierspacing but get different result. Can someone explain how
does PME auto-tuning work in the code? Thanks
Best
Jiaqi
--
Jiaqi Lin
postdoc fellow
The Langer Lab
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