Conformer Search Dialog

Feature Requests item #1822433, was opened at 2007-10-29 19:41
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Category: Commands / Extensions
Group: v 0.3.0
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Geoff Hutchison (ghutchis)
Assigned to: Geoff Hutchison (ghutchis)
Summary: Conformer Search Dialog

Initial Comment:
A new conformer searching extension needs to be written. The current extension simply calls the Open Babel utility function, so the graphics are never updated for a long time.

A new extension should offer a UI to choose systematic, random, or Monte Carlo conformer searching with different force fields, and different options for the number of conformers to consider, the number of optimization steps, etc.

This would occur in a new thread, much like the geometry optimization, with updates of the molecular coordinates every time a new conformer is created.

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