[gmx-users] energy minimization error
jalemkul at vt.edu
Sun May 17 15:13:30 CEST 2015
On 5/16/15 11:35 PM, James Lord wrote:
> Hi Justin
> Thanks for this. Can you tell me which step(s) this bond length is defined????
> What should I do (redo) to resolve this issue?
The bonds are defined in the topology. The DD algorithm reads what's in the
coordinate file and builds cells based on the geometry it finds there.
Without a full description of what's in your system, what steps you've taken to
prepare it (full commands, in order), there's little I can suggest because it
would all be guesswork.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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