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

[Jiaqi Lin]

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