[Xplor-nih] (no subject)

[Charles at Schwieters.org]

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Hello Hongyan--

> I wonder whether xplor-NIH (anneal.py) does the job for refine tensor
> Da and Rh as the method used by Clore et al. (A robust method for
> determining the magnitude of the fully asymmetric alignment tensor of
> oriented macromolecules in the absence of structural information. JMR,
> 133:216-221, 1998).

no- the anneal.py script allows the Da and rhombicity to be refined
along with molecular structure, while the cited paper provides a method
of determining Da and Rh in the absence of structural information.

> It seems that all published papers using this method to refine Da and
> Rh. I have tried to use Module to get initial Aa and Rh and then using
> xplor-NIH anneal.py to calculate ten structures (with NOE and other
> constriants) and the set of Da and Rh of the lowest energy structure
> was input into Aria and then calculate structures using NOE
> constraints, RDC etc. To my surprise, I did not get well converged
> structures compared with those using Da and Rh directly obtained from
> Module.

This indicates a convergence problem in anneal.py, a fact which is
hopefully apparent from the output of the script. I'd have to look at
the details of the script and restraints to figure out what went wrong.

best regards--
Charles
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