Hello Santhosh--
> I have been through the relevant code and tutorials. The striking
> difference I have seen is that Xplor requires initial Da and Rh
> values to be provided. This makes sense when we are annealing from
> a completely unfolded chain but when refining from a good start
> point [structurally], and letting Da and Rh float [change], would it
> make a difference if we provide or not provide these initial
> estimates?
If you are refining a structure, it does indeed make sense to obtain
initial guesses from the starting structure. The script
eginput/gb1_rdc/refine.py
expects reasonable initial Da and rhombicity values, but can be easily
changed to just calculate them from the intial structure, by changing
the calcTensorOrientation to calcTensor.
>
> And is there an easy way to compute Da and Rh values within xplor
> framework, given ensemble, RDC data without creating RDCpot ? [ for
> the initial estimate]. I could write a script in python which does
> the computation but if it could be done within xplor, it would be
> more convenient.?
The helper script calcTensor will do this for you.
calcTensor rdc.tbl structure files...
Then these values could be input to a refinement script, as you
suggest.
hope this helps--
Charles
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Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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