[gmx-users] Speed up my jobs with PME and grid spacing?

[Justin A. Lemkul]

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: mustardt at onid.orst.edu
> 

-- 
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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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