Hello Taylor--
>
> I am refining a protein with PCS and RDCs from muliple lanthanides
> bound to my protein. I incorporated PCS using the python module and
> refine.py and I get the best results letting the tensor vary during
> the calculations. I would like to incorporate RDCs in the same way,
> letting the tensors vary during the calculations. However, I do not
> have many RDCs due to the broadening from each lanthanide. I would
> therefore like to link the RDCs to the tensors being calculated for
> the PCS since it is the same tensor for RDCs and PCS collected for the
> same metal. I am wondering if there is a way to do this using the
> python module and refine.py? Any help would be much appreciated.
The easiest way to do this is to set the two terms up, and then
specify the desired relationship in the freedom member of the RDCPot's
oTensor object. i.e. if
pcs=create_RDCPot(...)
rdc=create_RDCPot(...)
pcsOtensor = pcs.oTensor.name()
rdc.oTensor.setFreedom('fixAxisTo %s, fixRhTo %s' % tuple([pcsOtensor]*2))
This forces the orientation and rhombicity of the two axes to be the
same.
If you have gone to the effort of figuring out the conversion constant
between pcs and rdc data, you could just reuse the pcs oTensor object
in its entirety like this:
rdc=create_RDCPot("name",oTensor=pcs.oTensor,...)
and then include the conversion constant in this ad hoc way:
rdc.setGyroB( pcs2rdc )
where pcs2rdc is the constant.
best regards--
Charles
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