[gmx-users] npt dynamics generate a lot of pdb files
jalemkul at vt.edu
Tue May 6 22:36:47 CEST 2014
On 5/6/14, 4:32 PM, Natalia Alveal F. wrote:
> Dear Gromacs users,
> I am run a dynamics NPT, and this suddenly stops and generates multiples
> pdb files such as:
> this error means?
It crashed. Those are .pdb files that mdrun dumps out as it aborts that you can
use to try to sort out what's going on, but FWIW I've never found them terribly
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
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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