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openforcefield / openff-interchange

A project (and object) for storing, manipulating, and converting molecular mechanics data.
https://docs.openforcefield.org/projects/interchange
MIT License
71 stars 22 forks source link

Interoperability: OpenEye MD "Floes" #278

Open mattwthompson opened 3 years ago

mattwthompson commented 3 years ago

A valuable sort of high-level "stress test" would be replacing this package's use of ParmEd and its various utilities: https://github.com/oess/openmm_orion

davidlmobley commented 3 years ago

As discussed, I would just browse through it and see how ParmEd is used, then make sure we can (or eventually will be able to) do the same kinds of things, if at all possible.