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Hello Irina-- > > > what are the values you get? > > Da=-20 > R=0.67 > > > I would suggest > > using the anneal.py script as a template- this script only allows Da and > > Rh to vary only during final minimzation. > > Yes, that what I am using. R does not change. It is 0.667. But Da=-50. - -50 is not very close to -20, so it's likely something is wrong- either in the input value of Da, Rh, or in the NOE data. Sorry I can't be more specific. You say that the structures are more converged. Does this include those for which Da goes to -50? best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFGLRGgPK2zrJwS/lYRAoLZAJ4kveDC5wfe6IisKzSLu1fcDIiMjACbBuL9 KxL8MURXDl8iWa12dqZmjps= =BKOg -----END PGP SIGNATURE-----
