[Xplor-nih] alignment tensor

[Charles at Schwieters.org]

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Hello Irina--

> 
> Thank you very much for your reply.
> Following your suggestion I used a histogram method to estimate Da and 
> rhombicity. 

what are the values you get? 

>  I also included RDCs corresponding only to  well-structured 
> regions of the protein for now. Structures and energies look a little 
> better. One thing I am noticing is that Da value in all calculated 
> structures hits the maximum of -50. Why this value has been selected as 
> DaMax? Is it unrealistic to have Da larger than that?

It's unlikely that you'll need a larger value, but you can reset it by
using the setDaMax method when you set up the rdc terms. I would suggest
using the anneal.py script as a template- this script only allows Da and
Rh to vary only during final minimzation.

Hope this helps--
Charles
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