[gmx-users] Is it possible to output the force/energy associated with each position restraint?
mark.j.abraham at gmail.com
Thu Feb 20 23:10:57 CET 2014
Only by constructing matching .tpr and trajectory subsets (tpbconv -n and
trjconv -n) and then using mdrun -rerun to get the position restraint
re-calculation to refer to only one.
On Thu, Feb 20, 2014 at 4:28 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 2/19/14, 7:39 PM, Ling Liu wrote:
>> Say I have five atoms that have position restraints in a system. I
>> 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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