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ur-whitelab / hoomd-tf

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
https://hoomd-tf.readthedocs.io
MIT License
30 stars 8 forks source link

Wrap bond distances when computing molecular properties #299

Closed geemi725 closed 3 years ago

geemi725 commented 3 years ago

Account for minimum image convention. Refer to: https://github.com/ur-whitelab/hoomd-tf/blob/master/htf/simmodel.py#L517

geemi725 commented 3 years ago

Addressed in PR #300