[gmx-users] g_angle bin centers

Justin Lemkul jalemkul at vt.edu
Tue Aug 6 23:46:43 CEST 2013

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 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

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


More information about the gromacs.org_gmx-users mailing list