[Xplor-nih] Ensemble calculation of denatured protein

[Charles at schwieters.org]

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Hello Jie-rong--

> 
> If I took all SBMF mode out, the script goes well again! It might because of
> the clock atom?  However, I couldn't set it up properly.  Since I only
> recorded data in one spectrometer, I supposed that only one clock atom I
> should add (e.g. 777 as in the example files); but how to have an proper
> correspondence psf file as input for the clock atom?  Thanks!!
> 

you can keep the extra clock atoms- but make sure the coordinates are
defined. I suspect that the NANs you were getting previously came from
undefined clock atom coordinates.

best regards--
Charles
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