[gmx-users] Translational Pulling

Justin Lemkul jalemkul at vt.edu
Fri Apr 22 20:58:44 CEST 2016

On 4/22/16 12:44 PM, Ray Chao wrote:
> H
> ​i, gmx users,
> I want to simulate a system consisting two groups of atoms. One group of
> atoms are pulled towards the other group to compress it. But I also want to
> keep the atoms in pulling group "frozen". To be more specific, I want the
> center of mass of one group translate. while the atoms within it keeps
> relatively static. Can the pull code do this?

Not on its own, but freezegrps (a pretty severe perturbation) or position 
restraints can.



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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