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Hello David-- > How do I (1) enable full loop flexibility (including backbone) for a > portion of a protein I'm docking? I tried defining the segment in > IIASideChainSel (using the original labels) but that part of the protein > was no longer attached to the rest. First, you'd probably be better served working from a more recent script, like xplor/eginput/diffTens/dock/dock.py. In the old dock_dipolar_chemshift/dock_tor_rigid.py script, you might just try removing the residue range of the loop from the definition of IIASel. > also (2), add on a SAXS term? Complete examples of using the SAXS term in protein refinement can be found in the saxsref subdirectory in http://nmr.cit.nih.gov/xplor-nih/nih/xplor-nih-tutorial-2010.tgz in particular, you would use the setup as in the anneal2.py script. An updated version of this example will be included with the next release of Xplor-NIH. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEUEARECAAYFAky8XKcACgkQPK2zrJwS/lZlOwCaAiIQ02nj9x1of/VPlZW+Dth3 kiQAl0kfmaOzLGJ1+ydBMthJawRPXiY= =HjAo -----END PGP SIGNATURE-----
