[ghemical-devel] UFF?

[Geoffrey Hutchison]

On Mar 25, 2008, at 2:14 PM, Rzepa, Henry wrote:

> that the Jmol community now wishes to implement a UFF optimizer,
> the UFF field being part of  CDK.

No, that's not quite right. I implemented UFF in Open Babel, as part  
of the OB-2.2 development. It's currently part of the Avogadro editor  
project. I offered the implementation to Jmol, and others are  
interested in adapting for CDK.

Bob Hanson from Jmol and I have been ironing out some bugs, but it's  
in great shape in Avogadro and Open Babel. Give Avogadro a try. :-)

Cheers,
-Geoff