[gmx-users] Re: inconsistent energy drops
jalemkul at vt.edu
Thu Aug 1 23:20:48 CEST 2013
On 8/1/13 5:18 PM, Brad Van Oosten wrote:
> To be honest, i have not updated that box to the newest version. If it
> appears to be a serious bug i could do it and rerun these sims to see if it
> does persist.
I think it is worth doing. If -rerun calculates sensible energies but the
original simulation does not, there is something potentially wrong there, but
troubleshooting an old version is not very productive. Working with 4.6.3 is
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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