[gmx-users] how does PME auto-tuning work

Jiaqi Lin jqlinjqlin at gmail.com
Mon Jan 19 18:03:04 CET 2015

Dear GROMACS 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


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