[gmx-users] error in the middle of running mdrun_mpi

Justin Lemkul jalemkul at vt.edu
Tue Oct 28 12:31:33 CET 2014

On 10/28/14 7:16 AM, Nizar Masbukhin wrote:
> Now, the only thing worrying me is a warning "Turning off pressure coupling
> for vacuum system" on NPT equilibration. Can I just ignore this warning or
> should i do something? as i didn't mean my system in vacuum.

You can't do NPT with pbc = no, as your earlier .mdp files showed, so nothing 
can be scaled.



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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