[gmx-users] angle between benzene rings
jalemkul at vt.edu
Fri Mar 7 00:39:11 CET 2014
On 3/6/14, 6:14 PM, Sanku M wrote:
> Dear gromacs users
> I would like to compute the angle of orientation between two benzene rings that I have simulated using gromacs.
> I think, for this, I have to get the vector normal to the plane of the benzene ring and then get the angle of among the unit vectors. Is there any tools in gromacs that can help me to do this? Does g_sgangle work here?
That's what g_sgangle -oa claims to do. Have you tried it?
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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