[gmx-users] Is it possible to output the force/energy associated with each position restraint?

Justin Lemkul jalemkul at vt.edu
Thu Feb 20 04:29:38 CET 2014

On 2/19/14, 7:39 PM, Ling Liu wrote:
> Say I have five atoms that have position restraints in a system. I understand
> that I can output the total energy associated with all position restraints
> using g_energy. But is there a way to output energy (0.5*k*dx^2) or force
> (k*dx) that is associated with each of these five position restraints.

Not individually, but it's a trivial calculation to do based on displacements 
over time.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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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