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Hello Hongyan-- > I got a similar problem as Michael's and I obtained a CYANA structure > and input in xplor-NIH and refined by RDC and NOE constraints started > from initial cyana structure. I used calTensor.py to calculate the Da > and Rh for the lowest structure (10.14, 0.467) and using these as > initial tensor and allow tensor to be varied. I calculated 100 > structures and analysis of 50 structures showed many violations on > noe, VDW. And Surprising Da and Rh values varied a lot, particularly > Da varied from ca. 30 to ca. -22, does it make sense? Any suggestions > will be highly appreciated! In this case, it's probably best to determine values of Da and Rh from the distribution and only allow them to vary during final minimization (ala gb1_rdc/anneal.py) best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFF/wUgPK2zrJwS/lYRAl78AJ9aIw953rph9Z6PIk1qRdLHfkz3PwCfQFWO 0dF09rlvu56M3rli7xZtS8Y= =4ofc -----END PGP SIGNATURE-----
