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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Double check usage of `openmmtools` `FireMinimizer` #1160

Open ijpulidos opened 1 year ago

ijpulidos commented 1 year ago

We need to double check if we are using the FireMinimizer from openmmtools in our small molecule pipeline.