[gmx-users] calculate *all* carbon atom distances over time?

Justin Lemkul jalemkul at vt.edu
Mon Feb 15 19:00:55 CET 2016

On 2/15/16 12:58 PM, Athina Meletiou wrote:
> Thank you for the clarification, Justin.
> Does gmx distance also work in the same way? In its reference manual I see that it supports an -oall option ("-oall writes all the individual distances"), so could it be that it can print the distances between all atoms without the need of the extra processing (script and index file) that g_dist needs?

Try it and see :)



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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