Dear Xplor-NIH users, I wonder whether xplor-NIH (anneal.py) does the job for refine tensor Da and Rh as the method used by Clore et al. (A robust method for determining the magnitude of the fully asymmetric alignment tensor of oriented macromolecules in the absence of structural information. JMR, 133:216-221, 1998). It seems that all published papers using this method to refine Da and Rh. I have tried to use Module to get initial Aa and Rh and then using xplor-NIH anneal.py to calculate ten structures (with NOE and other constriants) and the set of Da and Rh of the lowest energy structure was input into Aria and then calculate structures using NOE constraints, RDC etc. To my surprise, I did not get well converged structures compared with those using Da and Rh directly obtained from Module. Any suggestions will be highly appreciated!
Hongyan Dr. Hongyan Li Department of Chemistry The University of Hong Kong Pokfulam Road Hong Kong
