[gmx-users] NPT equilibration fatal error

Justin Lemkul jalemkul at vt.edu
Sat Oct 13 02:11:11 CEST 2018

On 10/12/18 8:09 PM, Stephani Macalino wrote:
> Hello,
> I am equilibrating a protein ligand system in a bilayer membrane and I
> receive this error for my 5th equibiration (4th NPT)
> Fatal error:
> 5 particles communicated to PME rank 0 are more than 2/3 times the cut-off
> out of the domain decomposition cell of their charge group in dimension x.
> This usually means that your system is not well equilibrated.
> I'm a newbie to this and don't completely understand the error.
> Since it says the previous system is not well equilibrated, should I
> increase the steps for equilibration?




Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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