[gmx-users] Pull code

Justin Lemkul jalemkul at vt.edu
Thu Apr 23 02:41:42 CEST 2015

On 4/22/15 8:37 PM, Alex wrote:
> That is not an option for me, all groups must exhibit full dynamics, so
> partial restraint seems like a decent option.
> It is my understanding that explicitly moving only one group is impossible
> in the new version. Is that the case?

No, you can (and have always been able to) use an absolute restraint relative to 
the coordinate origin.  There are additional complications in this case (noted 
in the manual), so it's not often used.  The current setup that you're using is 
such that one group is moved with respect to the other.  So in effect, you are 
"moving only one group" but its position depends on the other.  In most cases, 
the absolute position of the reference group is irrelevant, though not always.



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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