-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1
Hello Irina-- > > I would greatly appeciate your helpful suggestions. We would like to use RDCs > (only HN) in addition to NOEs to calculate the structure of symmetric dimer. I > have already calculated NOE-based structures, and use them to estimate Da and > R parameters using gridsearch.inp. However, the values I get depend very much > on the starting values of Da and R. calcTensor.py gives me numbers different > from those that I get by using gridsearch.inp. None of those numbers give me > an improved structures, when I input them in anneal.py and energies increase > significantly (up to 12000-20000 kcal/M). What can be the reason for this > behavior? my guess is that your structure is not well-enough defined to be able to be able to determine Da and rhombicity. You will need tp use an alternate method- like JOURNAL OF MAGNETIC RESONANCE 133, 216-221 (1998) or JOURNAL OF MAGNETIC RESONANCE 149, 271-275 (2001) I plan on releasing a script which implements one of these algorithms sometime in the near future. best regards-- -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFGH8I2PK2zrJwS/lYRAmcKAKCAnaaeuU82flbggeGaW3JPgVMUTwCfbERH 3rM+yb67GoJk6kDCmF654ao= =x2pe -----END PGP SIGNATURE----- _______________________________________________ Xplor-nih mailing list [EMAIL PROTECTED] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
