[gmx-users] electrical potential using Gromacs
jalemkul at vt.edu
Mon Jan 6 17:11:13 CET 2014
On 1/4/14, 12:00 PM, Andrew DeYoung wrote:
> I was able to "fix" the drift in the electric potential by using particle
> decomposition parallelization instead of domain decomposition when running
> the simulations using mdrun (although I still do not know why this "fixes"
> the problem). Domain decomposition is the default parallelization in
> Gromacs, but particle decomposition can be used with the -pd switch of
> mdrun. However, I think that particle decomposition is slated to be removed
> in future versions of Gromacs.
Given that there seems to be a problem with DD, I have opened a Redmine issue:
If you would like to add input files that reproduce the problem, that would help
in arriving at a solution.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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