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
--
==================================================
Justin A. Lemkul, Ph.D.
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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