mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
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Storing meta data in pmd structure #496

Closed daico007 closed 2 years ago

daico007 commented 2 years ago

PR Summary:

Relate to #495. Start storing meta data like combining rule and scaling factors in parametrized parmed structure. Currently utilizing the _Defaults class from parmed.gromacs.gromacstop so terminology may be GROMACS specific, but the info can be stored and access there.

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