[gmx-users] Translational Pulling

Justin Lemkul jalemkul at vt.edu
Fri Apr 22 23:35:25 CEST 2016

On 4/22/16 5:34 PM, Ray Chao wrote:
> ​Hi, Justin,
> What I wanted to do in my.mdp file is to compress the third group C by
> moving group X and Z towards each other. So, it seems that I have to freeze
> X and Z first then pull the C towards X​. After relocating Z, then pull C
> towards Z.

Why not freeze Z, and pull X, thereby compressing C between them?  I don't 
understand why so many steps are necessary.



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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