Workaround for #2 by overriding bond orders in carboxylates

openforcefield / amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format

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Closed j-wags closed 4 years ago

j-wags commented 4 years ago

Makes issue #2 non-blocking by searching for carboxylates with incorrectly-set bond orders, and writing in the correct ones.

davidlmobley commented 4 years ago

Oh yeah, more violations of the mol2 format. Skeletons in the closet.