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Hello Andrew-- > > Does anyone have the script used in this paper? I would like to do > something similar and would prefer not to start from scratch. > > "Using Conjoined Rigid Body/Torsion Angle Simulated Annealing > to Determine the Relative Orientation of Covalently Linked > Protein Domains from Dipolar Couplings " > The script eginput/gb1_rdc/refine.py should work fine. You will add one step before calling protocol.torsionTopology, however: fix backbone atoms of one domain, and group those in the other. If you'd like to hold non-interfacial sidechains fixed, group them to their respective backbone atoms. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFJGu3kPK2zrJwS/lYRAkbiAJ9C8reaWsgqHBq0l5o0hUy+5NW6kwCfZfyK xbhCmkAjxHf39BZi7N1cvRM= =xjpY -----END PGP SIGNATURE-----
