/openmmtools

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

Primary LanguagePythonMIT LicenseMIT

GH Actions Status Anaconda Badge Downloads Badge Documentation Status Zenodo DOI Badge codecov

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: