[Xplor-nih] Query regarding Molecular principal axis.

[Charles at Schwieters.org]

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Hello Arun--

> 
> I would like to calculate the expected residual dipolar coupling given the
> molecular fragment and its corresponding RDC measurements in my program. In
> connection with that, would you please tell me how to represent the
> molecular principal axis of the fragment or molecule at hand so that we can
> calculate the angle between the internuclear vectors and the molecular
> principal axis?
> 

details of the calculation are presented here:
http://nmr.cit.nih.gov/xplor-nih/doc/current/python/ref/rdcPot.html
Bax, Kontaxis, and Tjandra, Methods in Enzymology 399, 127 (2001)


best regards--
Charles
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