Particle Mesh Ewald question (from the tutorial)

From: Stefan Franzen (Stefan_Franzen_at_ncsu.edu)
Date: Mon May 03 2010 - 17:39:38 CDT

> I used the NAMD tutorial and the it would not accept the default
> parameters for PME (1-3-box)
> Looking in the manual I read:
>
> PMEGridSizeX $<$ number of grid points in x dimension $>$
> Acceptable Values: positive integer
> Description: The grid size partially determines the accuracy and
> efficiency of PME. For speed, PMEGridSizeX should have only small
integer
> factors (2, 3 and 5).
>
> It seems to me that the following must be true:
>
> (grid spacing) x (number of grid points in given dimension) > box
length
>
> That makes sense and it is what I determined empirically.
>
> Please clarify.

-- 
Stefan Franzen
Professor of Chemistry
North Carolina State University
Raleigh, NC 27695
Phone: 919-515-8915

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