[Xplor-nih] anneal.py script

[Hongyan Li]

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