Re: [AMBER] cutoff in amber cuda

From: Jason Swails <jason.swails.gmail.com>
Date: Tue, 1 Nov 2011 10:09:34 -0400

If your system is smaller than 999 Angstroms in diameter, then there is no difference. rgbmax is a different parameter altogether, and specifies the cutoff for GB radius calculation.

Note that 999 angstroms is very large and is effectively infinite for all systems. Does anyone have an example of where I'm wrong?

All the best,
Jason

--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
On Oct 31, 2011, at 10:23 PM, Neha Gandhi <n.gandhiau.gmail.com> wrote:
> Dear Amberusers,
> 
> I am running implicit solvent simulations (GB) using pmemd.cuda.MPI. Is
> there any difference using cut=999 (amber tutorials) and cut=9999 in
> combination with rgbmax (amber cuda benchmark test)?
> 
> Thanks,
> Neha
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Received on Tue Nov 01 2011 - 07:30:04 PDT