rewrote system module - Githubissues

wiederm / endstate_correction

Endstate corrections from MM to QML potential

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

MIT License

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Closed wiederm closed 2 years ago

wiederm commented 2 years ago

Streamlinging endstate correction functions

[ ] remove openff functions
[ ] move to dcd instead of pickle files
[ ] provide convenience function to perform endstate corrections in a modular way for all three environments
- [ ] update references to endstate_correction