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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Update docstring example for PointMutationExecutor #1168

Closed zhang-ivy closed 1 year ago

zhang-ivy commented 1 year ago

Just noticed that the docstring for the PointMutationExecutor contains reassign_velocities=True. It should contain reassign_velocities=False.

https://github.com/choderalab/perses/blob/e1db2061eec75cceba9f29fa3e3d0a26a8156ed2/perses/app/relative_point_mutation_setup.py#L89-L97

ijpulidos commented 1 year ago

Thanks for reporting.