Bugs item #1995036, was opened at 2008-06-16 13:34
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Category: Commands / Extensions
Group: v 0.8.0
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Jan Jensen (jhjensen2)
Assigned to: Nobody/Anonymous (nobody)
Summary: AutoOpt never converges / Disappering energy
Initial Comment:
AutoOpt never seems to converge. Perhaps the convergence criterion is too strikt??
Also, when I stop autoopt, the energy disappears (so I can’t write it down).
It would be great if the energy also could be displayer for Extensions -> optimize geometry and Extensions -> molecular mechanics -> calculate energy
You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=835077&aid=1995036&group_id=165310