[gmx-users] restraint the CM of a molecules in any one of the directions.

Justin Lemkul jalemkul at vt.edu
Tue Nov 25 01:52:40 CET 2014

On 11/24/14 7:13 PM, Sridhar Kumar Kannam wrote:
> Dear Users,
> I am just resending the email.
> Constraining the CM of a molecules is a basic need of MD. Is that feature
> not available in Gromacs ?

You can accomplish something like this with the pull code, using no reference 
group, so each restraint is in terms of absolute coordinates, but you can 
accumulate artifacts with pressure coupling.  This would generally be somewhat 
uncommon, since absolute positions within a periodic system are arbitrary, 
anyway, so I wouldn't call it a "basic need" for most applications.



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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