[gmx-users] glucosidic angles

Justin Lemkul jalemkul at vt.edu
Fri Aug 1 19:03:14 CEST 2014

On 8/1/14, 9:26 AM, Cyrus Djahedi wrote:
> Hi. Im interested in creating an angle group for a characteristic glucosidic angle between two carbon atoms around a central oxygen atom that link glucose units in cellulose. I have simulated fibrils containing 320 of those bonds.

Is this a follow-up to the previous messages on this topic?  Have you resolved 
anything based on previous suggestions?

All you need is an index group with your atom triplets in sequence and g_angle 
does the rest.  You don't even necessarily have to generate it with make_ndx; 
sometimes simple scripting is just as easy.



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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