CENSO constraint - Githubissues

grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

GNU Lesser General Public License v3.0

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Closed jouteurestaque closed 1 year ago

jouteurestaque commented 1 year ago

is there a way to constrain an ensemble for censo like in crest? thank you

fabothch commented 1 year ago

This behavior is currently not implemented!