Add hydrogens and run a cheap and fast FF

Development
1

Feature Requests item #1742102, was opened at 2007-06-23 17:56
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Category: Interface
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Egon Willighagen (egonw)
Assigned to: Nobody/Anonymous (nobody)
Summary: add hydrogens and run a cheap and fast FF

Initial Comment:

From http://blog.cryos.net/archives/144-Avogadro-Videos-Transparent-Molecules,-Rotation-and-Geometry-Optimisation.html

Good work on the force field minimization! If you want to do it the fancy way, you make it a sculpt mode, where you automatically add hydrogens and automatically run a cheap and fast energy minimization. (Hydrogen counts need updating when any bond is added or deleted). Should not be too difficult, but very cool.
#1 Egon Willighagen (Homepage) on 2007-06-20 20:07

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