Re: [Avogadro-Discuss] Conformer search

[Geoffrey H. <ge...@pi...>]

On Dec 19, 2011, at 4:47 PM, Geoffrey Hutchison wrote:

>> Check out the RotateSelection extension example
>> (libavogadro/examples/thirdPartyExtensions/04-RotateSelection), I
>> think it should be able to do dihedral scans without too much trouble,
>> you might be able to modify that for a quick version.

Oh, but one thing the 3rd party extensions offers, which might be useful for a lab course -- a graphical plot of conformer energy vs. conformer #, which enables you to click on a structure to switch the geometry in the main Avogadro window. That shouldn't be too hard if you have free time. :-)

Cheers,
-Geoff