[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

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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