Merge pull request #22 from wiederm/dev

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

Use openmm's velocity seeding function. Works for now only with the openmm beta version, so expect test failures.

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