Re: PME Grid Size - how far to deviate from cell basis vectors.

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Thu Feb 28 2008 - 18:48:48 CST

The higher the grid density, the more accurate PME will be. However,
going above 1 grid point/A^3 is unlikely to produce any further
benefit, hence why we try to stay close to this value. The numbers
you propose are fine. In NAMD 2.6, you can also use "PMEGridSpacing
1.0" to let NAMD calculate the best values for you (probably 90 80 80!).

On Feb 27, 2008, at 10:05 AM, Kamilla Kopec wrote:

> Hi,
>
> I am trying to decide on the correct PME grid size for my
> calculation. The cell basis vectors are:
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> 82.2 79.18 78.37
>
> Assuming that only numbers with prime factors 2,3 and 5 are ok, I'm
> thinking of using 90, 80, 80. Is it ok to deviate so far from
> the cell basis vector??
>
> Kamilla
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> Sent from Yahoo! Mail.
> A Smarter Inbox.

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