Dear Charles, I have tried to build Cd-S clusters as you suggested before and then generate PSF file and to calculate structures using anneal.py script with constraints of NOE, RDC. I got many violations on RDC, Angel, NOE etc. The structures are bot correct when compared with that obtained from Cyana as well as those similar protein structures. Please see the attached file for the scripts I used. Any suggestions?
I appreciate your help! Hongyan Dr. Hongyan Li Department of Chemistry The University of Hong Kong Pokfulam Road Hong Kong -------------- next part -------------- A non-text attachment was scrubbed... Name: setup.py Type: text/x-python Size: 2989 bytes Desc: not available Url : http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20070413/be255381/attachment.py -------------- next part -------------- A non-text attachment was scrubbed... Name: anneal.py Type: text/x-python Size: 9395 bytes Desc: not available Url : http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20070413/be255381/attachment-0001.py
