[gmx-users] how to make a rigid entity

Justin Lemkul jalemkul at vt.edu
Tue Jul 30 22:23:03 CEST 2013

On 7/30/13 1:05 PM, niaz poorgholami wrote:
> I would like to calculate the PMF between two nanotubes covered
> with surfactants. for doing this, one nanotube have to hold fixedly and
> another one have to move as rigid entity. for fixed nanotube I used
> position restraints, however, I do not know how to make a nanotube a rigid
> entity? I would be pleased if someone could help me.

You can probably accomplish this with sufficiently strong angle, dihedral, 
and/or distance restraints.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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