PME questions

From: Lam T Nguyen (
Date: Thu Aug 28 2008 - 10:58:54 CDT


The NAMD tutorial says that "PME grid dimensions should have small
integer factors only and be greater than or equal to length of the basis

I wonder, why we compare the grid dimensions, which are integers, to the
basic vector length? Can you explain more about choosing the PME grid size?

PME is a fast method. But when I tested it, it turned out very slow. I
tried changing fullElectFrequency, cutoff, gridspacing but it did not
help much.



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