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Specify partial charge generation method for small molecules #311
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The decision-making power ultimately lies with you and the OpenMM team, but I have to caution a little bit against this specific combination of functionality. The farther an implementation with SMIRNOFF in its name gets away from the charge assignment of SMIRNOFF itself (paraphrased: use OEChem and QuacPac to generate AM1-BCC-ELF10 charges, otherwise RDKit and One of the aspects of the You're right that the toolkit supports all sorts of different charge methods, but that's through the |
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 OpenFreeEnergy/openfe#598
We currently have some machinery in place for the
EspalomaTemplateGenerator
, we would need to extend it for the other template generators. Is it theSMIRNOFFTemplateGenerator
in this case?The text was updated successfully, but these errors were encountered: