[gmx-users] g_angle bin centers

[Justin Lemkul]

On 8/6/13 3:38 PM, Brandon Wiebe wrote:
> Hello,
>
> I have a question about the way g_angle centers the bins when it calculates angle/dihedral distributions.  I dug around a bit in the source code and found a comment saying that the bins are centered at start+n*binwidth if you have integer bins, else they are centered at start+(n+0.5)*binwidth. If I am using an integer step for my bins when I call g_angle, which method will be used?
>

Presumably start+n*binwidth.  Run the command, inspect the output, and see if it 
confirms what you've found and/or what you need.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
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Baltimore, MD 21201

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

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