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A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

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choderalab/openmmtools

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OpenMMTools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

openmmtools is a Python library layer that sits on top of OpenMM to provide access to a variety of useful tools for building full-featured molecular simulation packages.

Features include:

See the full documentation at ReadTheDocs.

License

OpenMMTools is distributed under the MIT License.

Contributors

A complete list of contributors can be found here.

Major contributors include: