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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 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFGkm3ZPK2zrJwS/lYRAswzAJ9VQRF+OqY4FxL0bkpFMN2ygV5QJgCfTkb9 geHSMmNYtRJYLfodna2EDp0= =Ni89 -----END PGP SIGNATURE-----
