On 6/15/12, Albert <mailmd2011.gmail.com> wrote:
> hello:
>
> I found that in the CUDA calculation the cut off always use 9.0 or
> even in most cases 8.0. I am curious about why it is so small? Is it
> because of the CUDA module or just because the developer would like to
> show a better performance of CUDA? Usually, from the literature in most
> cases, people use 10.0.
>
> THX
> Albert
>
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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 Sun Jun 17 2012 - 18:30:02 PDT
