Hi,
These settings with slightly longer cutoff and coarser PME grid would
fit my system very well. Is there a reference for using this
combination, as most recommend a 1Å PME grid spacing?
Martin Andersson
University of Copenhagen
>
> Quite the opposite actually... It is much easier to get efficiency
> and scaling at higher cutoffs. That is why IMO you see them used with
> other codebases. PME can use any cutoff as there is a direct
> relationship between it and the reciprocal sum grid spacing. A 12
> angstrom cutoff corresponds well with a 2 angstrom grid spacing hence
> that's what Anton uses for example.
>
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Received on Tue Jun 19 2012 - 05:00:03 PDT
