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
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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