If you are doing e.g. the RDF of water to the center of mass of a
single guanine, you could use either the 'center1' or 'center2'
keywords for the cpptraj radial command to use the exact center of
mass:
radial out radial.agr 0.1 10.0 :WAT.O :1 center2
In this example residue 1 (:1) is the guanine.
-Dan
On Fri, Jun 2, 2017 at 8:25 AM, Saikat Pal <saikatpaliitg.yahoo.com> wrote:
> Dear AMBER users, What atom no should I consider the center of mass of Guanine for RDF calculation ??Thanks and regards,saikat
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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Fri Jun 02 2017 - 07:00:03 PDT
