Prepared for different user's scenarios

alanwilter / acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

https://alanwilter.github.io/acpype/

GNU General Public License v3.0

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Closed alanwilter closed 2 years ago

alanwilter commented 2 years ago

If antechamer is missing -> acpype gen topol won't work, however amb2gmx should work
if obabel is missing -> acpype should work with limited functions