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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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Feat hdf5 #55

Closed xiki-tempula closed 1 year ago

xiki-tempula commented 1 year ago

Description

This PR allow the Simulation object to save the trajectory as hdf5 file. Also, the Simulation object now has a new method get_xyz, which give the frames out as a list of OpenMM quantities objects for the used in the perform_endstate_correction.

Status