Fw: [gmx-users] Umbrella Sampling _ pulled ion

Justin Lemkul jalemkul at vt.edu
Fri Jul 26 17:56:04 CEST 2013

On 7/26/13 11:52 AM, Shima Arasteh wrote:
> Thanks for your previous replies. All are always beneficial and I appreciate you.
> As I see in pullx.xvg file, the third column refers to the distance of pull group and reference group. All around -1.2. Is it sufficient to judge that the US has been performed properly?

I have no idea.  Is that value correct based on your desired approach and 
anticipated outcomes?



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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