[gmx-users] pme_order and fourierspacing
lindahl at stanford.edu
Fri Oct 4 19:45:29 CEST 2002
We haven't really tested this in detail (the way to do it is to check
the force RMSD vs. a very accurate force calculation), but in general
I'd try to increase pme_order to 6 and increase the spacing to
0.15-0.18, or use pme_order 12 with 0.2.
Again, this might be overkill since I've never tried larger
fourierspacings :-) The size of the grid depends on the third power
of the spacing though, so if you increase it by 50% you decrease the
size of the grid by almost a factor 4.
I'm pretty sure 1.2 is way too large since that would mean you only have
4*4*4 cells in a typical box...
>>pme_order = 8 / fourierspacing = 0.48
>>pme_order =10 / fourierspacing = 1.20
> try comparing to the the default:
> pme_order = 4 / fourierspacing = 0.12
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