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Specify partial charge generation method for small molecules

Open ijpulidos opened this issue 1 year ago • 1 comments

The openff toolkit allows specifying different methods for assigning partial charges to the molecules via keyword arguments. Should openmmforcefields add support for specifying the backend/wrapper and the method when parameterizing molecules?

This could also help downstream tools, such as in https://github.com/OpenFreeEnergy/openfe/pull/598

We currently have some machinery in place for the EspalomaTemplateGenerator, we would need to extend it for the other template generators. Is it the SMIRNOFFTemplateGenerator in this case?

ijpulidos avatar Nov 28 '23 23:11 ijpulidos