[gmx-users] regarding umbrella sampling

Justin Lemkul jalemkul at vt.edu
Mon Aug 19 22:12:24 CEST 2013

On 8/19/13 4:03 PM, Abed Askari wrote:
> Dear gmx-users
> I want to use umbrella sampling to calculate the PMF between
> two molecules and x-axis is the reaction coordinate. would you please
> tell me I can use position restraint in y and z directions for the pulling group or not?

Why would you need to?  In general, position restraints and an umbrella 
restraint are not simultaneously necessary.  Sometimes they are, but usually not.



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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