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choderalab / espaloma_charge

Standalone charge assignment from Espaloma framework.
MIT License
35 stars 5 forks source link

Cut New Release #38

Open mikemhenry opened 2 months ago

mikemhenry commented 2 months ago
mikemhenry commented 2 months ago

@ijpulidos @yuanqing-wang RE: https://github.com/choderalab/espaloma_charge/issues/19#issuecomment-1661911886

What changes do we need to make to espaloma_charge so it gives the same results as the full espaloma package?