Dear xplor-NIH users, It seems that I cannot find any tutorial for this software and the manual is indeed very difficult to understand.
I wonder what is the difference between refine.py and anneal.py (both said to refine structures using NOE, RDC, J-coulpling). I have tried both sample anneal.py and my own anneal.py got warning message : TorsionTopology Warning: Tensor containing AXIS 500 and ANI OO is not specified and software is still running. I am not sure if I need axis.psf and axis.pdb file in my dir and how to define residue number for tensor in rdc.tbl. (I used 999 for the tensor as that used in Aria, and didn't define tensor.psf, but the xplor-NIH still runs without problems, however I am not sure if the results are reliable.) In terms of determination of Da and Rh, which script should be used? Grid_search.inp or calTensor.py? What is the difference between these. I have refined my structure using RDC in Aria with fixed Da, Rh and I got a better convergences, however, Aria can not float Da Rh, that is why I am switching xploy-NIH. But my initial run (anneal.py) didnot give me a better converged structures, is something wrong somewhere? Any suggestions will be highly appreciated! Hongyan Dr. Hongyan Li Department of Chemistry The University of Hong Kong Pokfulam Road Hong Kong
