Optimizing a library of molecules

General Discussion
1

Hi guys,

Does anyone know how to optimize a library of molecules using avogadro? I’ve got about ~1000 molecules. Thanks.

And are there any scripts available to run the optimization?

Chatchakorn

2

If you want to perform geometry optimization using the methods in Avogadro, you should turn to Open Babel:
http://openbabel.org/

For example, my group uses Pybel to access Open Babel from Python
https://openbabel.org/docs/dev/UseTheLibrary/Python_Pybel.html

3

Thanks Geoff, will try it out.

4

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