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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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Allow EndstateCorrectionAMBER class to run only with CPU #84

Closed xiki-tempula closed 1 year ago

xiki-tempula commented 1 year ago

Description

This fix the bug that the implementation given to EndstateCorrectionAMBER is not passed to the system creation. Modify the test to test the torchani implementation.

Status