TJ Mustard wrote:
Hi,
I am trying to speed up my parallel processor Gromacs jobs and was
wondering what were the known settings for PME cut-off and PME grid
spacing? As of now I am running with a PME cutoff of 0.8 and a
fourierspacing of 0.12.
What do you mean by "known settings"? The cutoff (rcoulomb) can be dictated by
the force field used, although with PME I think the results are relatively
insensitive to small changes. The grid spacing affects accuracy - larger
spacing implies less grid points and faster speed, but lower accuracy. I do not
know if there has been any systematic investigation into these effects, though.
-Justin
Thank you,
TJ Mustard
Email: musta...@onid.orst.edu
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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