[gmx-users] Non-periodic COM Pulling

Justin Lemkul jalemkul at vt.edu
Fri Jul 14 12:29:53 CEST 2017

On 7/13/17 1:56 PM, Daniel Kozuch wrote:
> Justin,
> It was my understanding that direction-periodic would not allow for the NPT
> ensemble (which I would like to use if possible, and why I did not use it
> in the first place). Is there a way around this?

Not that I'm aware of.



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


More information about the gromacs.org_gmx-users mailing list