Ahh, I was confused, I thought from my initial reading that nfft was the
grid dimension (A,B,C). That will work perfectly then.
Thank you.
~Aron
On Thu, Jan 5, 2012 at 4:29 PM, George M Giambasu <giambasu.gmail.com>wrote:
> 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 - 14:00:03 PST
