[gmx-users] Fourier nx, ny, nz

[Erik Lindahl]

Hi,

With PME you should rather use fourier_spacing to select the max side  
of each grid cell. Gromacs will automatically determine good grid  
dimensions for you.

If you still use nx/ny/nz it signifies the number of grid cells in  
each dimension for PME, and the number of lattice terms for standard  
Ewald.

Cheers,

Erik

On Nov 2, 2005, at 1:12 AM, Bob Johnson wrote:

> Hello everyone,
> I'm confused about determining the values of nx, ny, and nz used in  
> PME. Should
> they be roughly the same as your both length in that particular  
> direction? For
> example, if I have a box that is 6x6x14, should I choose nx=ny=6  
> and nz=14? Is
> there an algorithm for choosing nx, ny, and nz?
> Thanks,
> Bob Johnson
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-----------------------------------------------------------
Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214