[Xplor-nih] equalling two rdc tensors

Charles Schwieters

2013-11-27 14:59:20 UTC

Hello H?l?ne--

Post by helene.demene
I have a modular protein, and I would like to calculate the tensor for
just the first module, and then apply the calculated tensor for the whole
molecule . Do I have to create two different tensors? I don't know how to
equal them during the calculation course. Is it just a problem of residue
selection in the potList terms?

One way of doing this is to divide your RDCs between to RDCPot
objects, let's call them rdc1 and rdc2, where rdc1 contains the set of
RDCs used for alignment tensor computation. They should share an
alignment tensor object, call it oTensor. You can then use
varTensorTools.calcTensor(oTensor,rdc1) to calculate an alignment
tensor based only on the terms in rdc1. I'm not sure what your
calculation does, but after the call to calcTensor, you can evaluate
terms in rdc2. You could also refine only on rdc1, and include rdc2 as
a cross-validated term- this would allow the structure and alignment
tensor to be determined simultaneously. I hope this help.

best regards--
Charles