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Hi Tom-- > I am now the proud owner of two separate sets of rdc constraints for the > same protein, one obtained in the presence of bicelles and the other set > from intrinsic magnetic anisotropy (the protein is paramagnetic). Both > are for NH couplings. I expect that the order tensors are different for > each. How do I incorporate them simultaneously into annealing? assuming you are using the XPLOR interface, you use the CLASS statement within the SANI or DIPO menu to create separate classes. Then use the coeff statement to specify the tensor Da and rhombicity for each (this assumes you have a good idea of these). The separate tensor orientations are represented by two sets of four atoms, and the assignment statements should refer to the correct axis atoms. An example of this may be found in the eginput/sry example directory of the xplor-nih distribution. In your case, you can use the same force constants for both classes. In the Python interface, you would represent the two sets of data with two potential terms. The advantage of this setup is that the Da and rhombicity can also be optimized. Let me know if you have interest in trying this out. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQE/DCPHPK2zrJwS/lYRAjIVAKCD9PA0ZoMXTIOw4+HQnBPwHwAVWgCbB7P5 Cu9NLPbKZZmqvAfdMFI4OPA= =HN02 -----END PGP SIGNATURE-----
