[gmx-users] Umbrella samplling

Justin Lemkul jalemkul at vt.edu
Thu Sep 18 14:28:58 CEST 2014

On 9/18/14 4:42 AM, Sathish Kumar wrote:
> Hai
>         I run the umbrella sampling with the help of tutorial of
> justin....In my system rna is binding with gold nanoparticle...to find out
> the binding energy i run the umbrella sampling using the space 0.2 nm and i
> got total 59 configurations, each configuration was run for 5 ns. The
> profile is looking like this.
> [image: Inline image 1]

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> How can i decide this result is correct. Can any one please explain me.

How would you assess convergence in any simulation?



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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