wiederm / endstate_correction

Endstate corrections from MM to QML potential
https://wiederm.github.io/endstate_correction/
MIT License
10 stars 1 forks source link

npt handling #60

Closed JohannesKarwou closed 5 months ago

JohannesKarwou commented 1 year ago

Currently, the code is designed to work for nvt ensembles. Maybe we can extend this for npt as well