[gmx-users] US Simulation : profile and histogram

[Justin Lemkul]

On 10/10/16 2:28 AM, Nikhil Maroli wrote:
> Dear all,
>
> I have performed US of a protein-ligand system and obtained profile and
> Histogram.Unfortunately , I couldn't get lower plateau of the  profile even
> there is sufficient overlapping between the histograms ,Can I proceed by
> taking that the lower plateau is corresponding for zero or is there
> anything else I need to consider ?
>
> Here is the profile:
>
> https://drive.google.com/file/d/0BxaQk_pcR9viaXRySFBkTlE3Mnc/view?
> usp=sharing
>
> Histo
>
> https://drive.google.com/file/d/0BxaQk_pcR9viVGNFM1ZTZ0FyRlU/view?
> usp=sharing
>

You have a few spots of weak sampling.  Add more windows and/or increase 
sampling in each.

-Justin

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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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