Re: Setting PME Grid

From: Giacomo Fiorin (gfiorin_at_seas.upenn.edu)
Date: Thu Apr 30 2009 - 14:00:10 CDT

Hi Dimitry, the FFTW routines run fastest if each of the grid sizes
along x, y, and z is a product of small prime numbers (1, 2, 3, 5, 7).

---- ----
 Giacomo Fiorin
   Center for Molecular Modeling at
     University of Pennsylvania
     231 S 34th Street, Philadelphia, PA 19104-6323
 phone: (+1)-215-573-4773
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 mail: giacomo.fiorin_<at>_gmail.com
 web: http://www.cmm.upenn.edu/
---- ----

On Thu, Apr 30, 2009 at 12:13 PM, DimitryASuplatov <genesup_at_gmail.com> wrote:
> Hello,
>
> is there any significant difference between using
>
> PMEGridSpacing 1.0
>
> and
>
> PMEGridSizeX X
> PMEGridSizeY Y
> PMEGridSizeZ Z
>
> The first looks more appropriate for writing automation though in
> absolute majority of NAMD config files on the internet the second is
> used. Why?
>
> Thanks,
> SDA
>
>

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