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New Open Free Energy Release - OpenFE v1.0

We at the Open Molecular Software Foundation are thrilled to announce the first stable release of OpenFE v1.0 from the Open Free Energy project. This robust, open-source Python package is engineered to democratize alchemical free energy calculations, ensuring advanced computational tools are accessible to all communities.

Whether you're an academic researcher, a industry professional, or a developer keen on advancing methodological science, OpenFE delivers state-of-the-art free energy solutions tailored to your needs. Designed for versatility, OpenFE integrates smoothly into diverse workflows, facilitating efficient management of complex computational tasks.

Key features include:

  • Relative binding/hydration free energy calculations
  • Absolute hydration free energy calculations
  • Standard molecular dynamics (MD) simulations
  • Automated setup and result analysis

Dive into the capabilities of OpenFE — installation instructions and more are available here. See for yourself how these new tools can transform your research and computational work.

And innovation doesn't stop here. The Open Free Energy project is dedicated to the ongoing enhancement of OpenFE, driven by new feature integration and invaluable community feedback. Join the conversation and collaborate with our development team via Github.

Congratulations to Open Free Energy on this incredible milestone!