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