VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon May 03 2010 - 15:08:32 CDT

Hi,
  It's best to ask NAMD-specific questions on the NAMD-L mailing list.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Sun, May 02, 2010 at 05:48:20PM -0400, Stefan Franzen wrote:
> 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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