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

From: George Madalin Giambasu (giambasu_at_gmail.com)
Date: Wed Feb 27 2008 - 11:04:08 CST

Maybe 80 80 80 is better. The PME grid spacing will be more uniform in
this case. Don't worry about the deviations from crystal base vectors
length, they fluctuate if your doing constant pressure simulations.

george giambasu,

PhD Student, UMN

Kamilla Kopec wrote:
> Hi,
>
> I am trying to decide on the correct PME grid size for my calculation.
> The cell basis vectors are:
>
> 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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