[gmx-users] NVT step

Justin Lemkul jalemkul at vt.edu
Sun Feb 15 22:31:05 CET 2015

On 2/15/15 12:44 PM, asasa qsqs wrote:
>   Dear Justin,I studied your toturial (KALP15 in DPPC).I'm simulating a drug at dppc, at nvt step i used this command: mdrun -deffnm nvt -v , but i gave this error:  Fatal error:
> 1 particles communicated to PME node 1 are more than 2/3 times the cut-off outof the domain decomposition cell of their charge group in dimension x.
> This usually means that your system is not well equilibrated.
> For more information and tips for troubleshooting, please check theGROMACS
> website at http://www.gromacs.org/Documentation/Errors
>   what must i do?




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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