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Hello Irina-- > > Thank you very much for your reply. > Following your suggestion I used a histogram method to estimate Da and > rhombicity. what are the values you get? > I also included RDCs corresponding only to well-structured > regions of the protein for now. Structures and energies look a little > better. One thing I am noticing is that Da value in all calculated > structures hits the maximum of -50. Why this value has been selected as > DaMax? Is it unrealistic to have Da larger than that? It's unlikely that you'll need a larger value, but you can reset it by using the setDaMax method when you set up the rdc terms. I would suggest using the anneal.py script as a template- this script only allows Da and Rh to vary only during final minimzation. Hope this helps-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFGLNSHPK2zrJwS/lYRAn78AJ48GFdZhRH1dLCmYMq6j3pndfd+yACfeEWQ 83M3Ye8r0fK1Cb4iocnLJDI= =+dV6 -----END PGP SIGNATURE-----
