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cryos / avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
http://avogadro.cc/
GNU General Public License v2.0
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command line energy minization #863

Closed riemaxi closed 7 years ago

riemaxi commented 7 years ago

Hello Is there any command line version of avogadro to do energy optimisation?

//Sam

cryos commented 7 years ago

Open Babel, everything in this area Avogadro does is implemented in the Open Babel library, and exposed in their command line tools/wrapped API.