[Xplor-nih] xplor-NIH refine.py

[Hongyan Li]

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