[gmx-users] Binning of Free Energy landscapes

Justin Lemkul jalemkul at vt.edu
Tue Feb 25 14:17:38 CET 2014

On 2/25/14, 4:54 AM, Ankita Naithani wrote:
> Hi,
> I was wondering as to what exactly happens during the binning of Free
> Energy Landscapes as generated by g_sham? I generated Free Energy
> Landscapes using g_sham and my Principal Components but I am trying to
> understand what does bin account for and how exactly does it function?

It's just a histogram, with a bin width set using -bw.  The first paragraph of 
g_sham -h describes what the calculations are.



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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