[gmx-users] Regarding constant force pulling

Justin Lemkul jalemkul at vt.edu
Sun Jul 13 19:34:23 CEST 2014

On 7/13/14, 1:26 PM, Singam Karthick wrote:
> Dear all
> I am trying to calculate rate of unfolding from pulling simulation. I have seen a paper in PLOS one (http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0034781) which says they have done a constant force pulling from 750 to 3000 pN. I have a small query how do we specify the constant force in mdp file? I can see a pull_rate but how to specify the rate in pN.

Set pull-k1.  See important details in the manual, also regarding which settings 
are not used in case of constant force.



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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