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Hello Hongyan-- > I am a new user for Xplor-nih, and have used Cyana and Aria to > determine protein structures. Since I need to use RDC to refine the > structures so I am planning to use xplor-nih to do refinement. I > wonder if the eginput/protG/anneal.py is suitable for this. It is better to use eginput/gb1_rdc/refine.py. > In the > mean time, I need to add metal cluster into PSF file. My protein > contains a Cd4Cys11 cluster, different from sample script > (generatmetal.inp that FeS cluster with 4Fe and 4S was constructed > into one residue). I wonder if any person knows how to generate .psf > file with the metal cluster in it and how to incorporate into > anneal.py script. I can help with this, but we will need the structure of the cluster before attempting this. A few extra statements will also be necessary in the .py script to hold the cluster rigid. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFF7e+3PK2zrJwS/lYRAlosAJ49pNeo9y8ab9F5pxLDG376UOpUaQCeId8P 9oUJL93TIZEj5UJTZkIGjKA= =aLSX -----END PGP SIGNATURE-----
