Dear xplor-NIH users, 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!
Hongyan Dr. Hongyan Li Department of Chemistry The University of Hong Kong Pokfulam Road Hong Kong
