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alanwilter / acpype

OFFICIAL: AnteChamber PYthon Parser interfacE
https://alanwilter.github.io/acpype/
GNU General Public License v3.0
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[question] what are the partial charges being used? #96

Closed UnixJunkie closed 1 year ago

alanwilter commented 1 year ago

Gasteiger (via OpenBabel), Mulliken (via Antechamber) or whatever you put in your mol2 file and decide to use.

See acpype -h.