Hi,
Currently I am trying to do an RDC refinement on an RNA structure.
I was wondering, whether it is possible to enter an initial value for
the axial component (Da) and the rhombicity (R) of the alignment tensor,
so that during calculation the Da and R are updated based on the new
calculated structure.
(So Initial guess of A --> Calculation of structure -->Calculation of A)
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Ideally, I'd like a module that calculates the gyration tensor, and
based on that forms an alignment tensor.
Like published by:
Wu, B,.; Petersen, M.; Girard, F.; Tessari, M.; Wijmenga, S.S. (2006):
J. Biol. NMR, 35(2), 103-115
I know Xplor can calculate the gyration tensor.
But I don't know how to perform (in xplor) the math of:
Calculation of eigenvectors an eigenvalues, and diagonalization of the
gyration tensor.
I have written a python script, which can calculate RDCs in this manner.
It needs a structure and a phages-concentration (this is my medium).
dependency: numpy.
Regards,
Ramon van der Werf
--
R.M. van der Werf
E-mail: R.vanderWerf at nmr.ru.nl
Radboud university of Nijmegen
Dept. Biophysical Chemistry (NMR)
