Look for nfft1,2,3 in section 2.7.2 of
http://ambermd.org/doc11/Amber11.pdf
george
> While the above approach should work, it means that you are doing a lot of
> PME calculations (calculating the grid and such) that really aren't useful
> (since most of that space is a vacuum). I know that in NAMD for instance
> one can specify the PME grid spacing to be different than the standard 1
> angstrom. This would seem to be the best solution for this problem, to
> have a large periodic box and use PME, but to have the PME spacing large
> enough that there is really only one grid point and also have the
> electrostatic cutoff be high enough that full electrostatics are always
> performed such that PME is never actually used. Is there a way to specify
> the PME grid spacing in AMBER? I didn't see it in the manual anywhere.
>
> Thanks,
>
> ~Aron
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Received on Thu Jan 05 2012 - 13:30:05 PST
