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
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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