openfe dev version installs

Installing Development Versions of openfe

⚠️ Use experimental versions at your own risk - they're still under development! ⚠️

This is a guide for installing experimental versions of openfe, meaning that they are not tested.

Experimental Membrane Support

An experimental release of openfe with support for binding free energies (hybrid topology, SepTop and ABFEs) on systems containing protein-membrane systems is available for early testing.

Notes:

• This experimental release is primarily for users to see if our membrane loading interface fits their current workflows.
• Whilst initial benchmarks look promising, we are aware of some issues with the correctness of the energies in some membrane systems. As such, this experimental release should not be relied upon for accuracy.
• Support is only currently available using the API. CLI support will be added later.

You can install a the experimental release of openfe with membrane support via mamba/conda/micromamba:

micromamba install -c conda-forge/label/openfe_dev -c conda-forge/label/gufe_rc -c conda-forge "openfe=1.9.1.dev0"

We also provide an example notebook which demonstrates how to load and set up alchemical transformations containing a protein-membrane system using our API.