RDC refinement, via gyration tensor
Hi,
I am trying to find an alignment tensor for my RNA molecule.
This I want to do by calculating the gyration tensor, and derive the alignment tensor.
like in J. Biomol. NMR (2006) 35, pp. 103-115
problem is to do relatively simple manipulations in xplor
For example calculate the product of x-coordinate times y-coordinates of all atoms in the PDB file.
And probably diagonalizing it, or calculating eigenvalues will also be a problem.
Anyone an idea how to do this ?
Note: I am not using pyXplor, nor CNS/DYANA.
Just the old xplor v3.851
Regards,
Ramon
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