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
> 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
> 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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