[gmx-users] npt dynamics generate a lot of pdb files

Justin Lemkul 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:
> step3206c_n67.pdb
> step3206c_n99.pdb
> 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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