Dear Charles, I have used anneal.inp with NOEs, Dihe, and hydrogen bond restraints to get a good ensemble (~ 0.8 A RMSD for ten lowest energy str.). The run is stored at:
https://www.dropbox.com/s/0pse0rk3kl6bi6j/run7.tar.gz?dl=0 <https://www.dropbox.com/s/0pse0rk3kl6bi6j/run7.tar.gz?dl=0> Further, I ran the refine.py with above restraints and RDCs using starting structure from the lowest energy structure of above (Cartesian dynamics) calculations. The refined structures are now having an ensemble backbone RMSD of ~ 1.2 A. I played with the some the obvious things but ended with no luck. Is there a way to get lower avg RMSD of the ensemble near to the values given by anneal.inp? The refine.py data is stored at: https://www.dropbox.com/s/qxgkbo1c04q0odq/run30.tar.gz?dl=0 <https://www.dropbox.com/s/qxgkbo1c04q0odq/run30.tar.gz?dl=0> I highly appreciate your help in this regard. Thanking you in advance. Best wishes, Mandar -- Dr. Mandar V. Deshmukh Senior Scientist, Centre for Cellular and Molecular Biology, Uppal Road, Hyderabad - 500007, INDIA Phone: +91-40-2719-2839 Fax:+91-40-2716-0311 http://www.ccmb.res.in/staff/mandar <http://www.ccmb.res.in/staff/mandar>
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