[gmx-users] Pulling occurs in the smaller side of reaction coordinate

Justin Lemkul jalemkul at vt.edu
Sun Jan 29 15:17:21 CET 2017

On 1/28/17 3:46 PM, faride badalkhani wrote:
> Dear Gromacs users,
> I have a question regarding generating configurations in US simulations. I
> have generate 500 frames in the z-direction. However, pulling does not
> occur in the larger side of the box. The ligand leaves the box from the
> smaller side and then enters from the other side. Does it affect the US
> results?

You'll have to explain what you're actually doing and provide relevant .mdp 



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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