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wiederm / endstate_correction

Endstate corrections from MM to QML potential

https://wiederm.github.io/endstate_correction/

MIT License

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Closed saratk1 closed 2 years ago

saratk1 commented 2 years ago

-added the remaining ZINC ID directories (containing crd, psf and str files) -added the get_charmm_system function to system.py

Notable points that this PR has either accomplished or will accomplish.

wiederm commented 2 years ago

Oh, and the tests fail at this point. It seems that there is an import issue.