[gmx-users] Equilibration problem

[Justin Lemkul]

On 8/4/16 6:09 AM, amitbehra at chemeng.iisc.ernet.in wrote:
> Hello everyone,
> I prepared a bilayer using PACKMOL. Then ran energy minimisation. Till
> this point the structure completely intact. Then I ran nvt on the
> structure. At this point GROMACS-5.1.2 is giving back more than one pdb
> files (named step**.pdb) instead of usual .gro file.

Your simulation crashed.

> Does anyone know how to solve this issue.
>

http://www.gromacs.org/Documentation/Terminology/Blowing_Up

-Justin

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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