can we have GAFF-version with charged atoms

rsdefever / GAFF-foyer

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can we have GAFF-version with charged atoms #13

Closed thangckt closed 2 years ago

thangckt commented 2 years ago

Dear Developers,

all of the partial charges in the GAFF XML are set to 0.0 Can you fill them with atomic charges?

Thank.

rsdefever commented 2 years ago

The partial charges are set to zero in the GAFF XML because the GAFF force field specifies that partial charges are determined on a per-molecule basis with RESP.