-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1
Hello Hongyan-- > I have tried to build Cd-S clusters as you suggested before and then > generate PSF file and to calculate structures using anneal.py script > with constraints of NOE, RDC. I got many violations on RDC, Angel, NOE > etc. The structures are bot correct when compared with that obtained > from Cyana as well as those similar protein structures. Please see the > attached file for the scripts I used. Any suggestions? > Perhaps your distance restraints need to be converted from Cyana's conventions - see Marius' post on this issue: http://dcb.cit.nih.gov/pipermail/xplor-nih/2007-March/000574.html I can't see anything obviously wrong with the scripts, except that your radius of gyration value is probably too large. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFGINX3PK2zrJwS/lYRAoQOAJ9KEGVdwyfPDKctVxfbLmPnDqjU1wCfUHB+ 5Rp4s1Jsmc7DKxavhZCayW4= =iG0q -----END PGP SIGNATURE-----
