[gmx-users] umbrella sampling with force clamping unfolding of ubiquitin

Justin Lemkul jalemkul at vt.edu
Sat Mar 29 04:45:31 CET 2014

On 3/28/14, 4:33 PM, gwonchan wrote:
> Dear gromacs users
> Hello. I am doing umbrella sampling with constant force clamping of
> ubiquitin. So I put umbrella bias potential with "pull=umbrella" option in
> mdp file, but I have no idea how can I apply constant clamping force.
> When I define "pull=constant_force" at the bottom of umbrella pull code in
> mdp file, it is double definition error of pull code.
> Do you guys have any idea for this problem?

You can either apply a constant force or a harmonic potential, not both.



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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