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

Jiaqi Lin jqlinjqlin at gmail.com
Mon Jan 19 18:20:05 CET 2015

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


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