Dear Charles, Thanks a lot. I am looking forward to receive the protocol. As I said before, I am now attaching the anneal.py to calculate structures without RDC. Could you please go through to check why the calculation takes so long.
Best wishes, Hongyan Quoting Charles at Schwieters.org: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > Hello Hongyan-- > > sorry for my slow response. > > > My starting structures dose not give a good fit to RDC (PALES SVD > > simulation only gave regression of 0.75). I do not have a protocol of > > refining Da, Rh using gridsearch as described by Clores et al in > > J. Magn. Reson. 133, 216-221 (1998). Could you please advice me where > > to get this protocol? > > That procedure was not coded within Xplor-NIH. However, I intend to > implement it soon- I'll send you an email when it's ready. > > best regards-- > Charles > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.6 (GNU/Linux) > Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> > > iD8DBQFGG7umPK2zrJwS/lYRAo6UAJ9CJJVi3qOqsl6/2Ln4dWrvziy97QCfTHgB > TGYMVR4pPaet5DTt2iIo+Qs= > =OhOi > -----END PGP SIGNATURE----- > Dr. Hongyan Li Department of Chemistry The University of Hong Kong Pokfulam Road Hong Kong -------------- next part -------------- A non-text attachment was scrubbed... Name: test.py Type: text/x-python Size: 8208 bytes Desc: not available Url : http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20070411/b4ee77f0/attachment.py
