[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

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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