[GSAS-II] Rigid body refinement error/bug

[Nicholas Weadock]

(Apologies if this is a duplicate email, but I didn't see it appear in the mailing list when I sent it previously. I've removed the image attachments this time)

Hi,
I am getting an odd error when attempting a rigid body refinement. For my molecule I have defined 5 torsion angles in the Residue Rigid Bodies tab. I then added the model in the Phase through Edit Body>Locate & Insert Rigid Body, lined it up with the molecule and clicked Add per the tutorial.
However, it seems that every time the "RB Models" tab is refreshed, either through the "Rigid body thermal motion model:" dropdown or clicking back into the "RB Models" tab, a new set of 5 torsion angles are added. I believe this is the cause of my "Refinement Error: List index out of range" error and refinement failure.

Has anyone else experienced this? I am using version 5799.

Thanks!

Nicholas (Nick) Weadock, PhD (he/him)

Research Associate – Materials Science

University of Colorado, Boulder



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