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[question] what are the partial charges being used? #96

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UnixJunkie opened this issue Jun 1, 2023 · 1 comment

UnixJunkie commented Jun 1, 2023

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alanwilter commented Jun 2, 2023

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

See acpype -h.

alanwilter closed this as completed

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