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Hello Xiaohu-- > I am wondering how the x,y,z coordinates in the average structure are > calculated by anneal.py. The anneal.py scripts in eginput (as shipped in Xplor-NIH version 2.17) do not compute an average structure. refine.py and analyze.py in eginput/gb1_rdc do calculate regularized average coordinates which have been subject to gradient minimization so that covalent geometry is satisfied. I hope this answers your question. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFGcZTjPK2zrJwS/lYRArNxAJ9GGtSMJU/cCVALsO03DUWD5gAMTwCfUDrS NBKgyrPFqQgV/llrnofRaaA= =UDVs -----END PGP SIGNATURE-----
