mail[bug #21862] Programme freezes up when using the dipolar relaxation buttion in the model-free auto-analysis in the GUI.


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Posted by Troels E. Linnet on March 25, 2014 - 18:41:
Follow-up Comment #1, bug #21862 (project relax):

Script provided reproduce the setup.

Note, the Error column is missing for the data, so an artificial value of 1.0
is set.

I can confirm the
interatom.define(spin_id1='@N*', spin_id2='@H*', direct_bond=True, pipe=None)

takes a very long time.



(file #20437)
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Additional Item Attachment:

File name: script.py                      Size:3 KB


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