Conformer Properties

Bugs item #2871500, was opened at 2009-10-01 16:15
Message generated for change (Tracker Item Submitted) made by ghutchis
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Category: None
Group: v 0.9.0
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Geoff Hutchison (ghutchis)
Assigned to: Nobody/Anonymous (nobody)
Summary: Conformer Properties

Initial Comment:

From Steven Wathen on the mailing list:

The highest energy conformer listed (View-Properties-Conformer properties) has an energy of 1190 !!

As it turns out, this is the lowest energy conformer - the all-anti conformer. When I calculate the energy for this structure, I get -5.474 (Extensions-Molecular Mechanics-Calculate Energy)

It would be nice if the units for the energy were specified.

All the other results from the Conformer Search look reasonable.

One other thing I noticed: You can sort the Conformer results by energy. It would be nice if you could also sort by Conformer number because it looks pretty. Once you have sorted by energy, the numbering in the left column is out of order.

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