diff --git a/_posts/2026-04-28-release-v1.11.md b/_posts/2026-04-28-release-v1.11.md new file mode 100644 index 0000000..e5c4a3b --- /dev/null +++ b/_posts/2026-04-28-release-v1.11.md @@ -0,0 +1,38 @@ +--- +layout: post +title: "openfe v1.11: Introducing support for membrane systems" +categories: science update +--- + +We are pleased to announce the release of **openfe** version 1.11! + +This release brings along some long-awaited features, notably support for membranes! + +Please see below for some highlights and see the [Changelog][] for more details. + +## New Features + +### Support for Protein-Membrane Systems + +**openfe** can now perform simulations of proteins in membranes. These simulations require additional preparation: the user must supply a fully built, solvated, pre-equilibrated system, prepared with an external package. On the CLI, use the option `--protein-membrane` instead of `--protein` if you are providing this type of system, and see the new [tutorial][] on RBFE Calculations of Protein-Membrane Sytems for guidance. You can find additional information in the [User Guide][]. + +### Updated Default Settings for Improved Accuracy + +By default, we now Lambda scale 1-4 interactions between core and dummy (i.e. unique in either end state) atoms in our [hybrid topology protocol][]. In the past, such 1-4 interactions would be kept across the transformation. Our internal research shows that this modification yields a small, yet significant, improvement in the accuracy of relative binding free energy simulations. + +Should you wish to toggle this feature, it can be controlled using the [HybridTopologyProtocol alchemical settings][] `turn_off_core_unique_exceptions` parameter. + +## Installing `openfe v1.11` + +`openfe` is made available as a [conda-forge][] package, or [docker and singularity images][]. + +Please see our [installation instructions][] for details on how to install `openfe`. + +[changelog]: https://docs.openfree.energy/en/latest/CHANGELOG.html +[tutorial]: https://docs.openfree.energy/en/latest/tutorials/rbfe_membrane_protein.html +[User Guide]: https://docs.openfree.energy/en/latest/guide/setup/chemical_systems_and_thermodynamic_cycles.html +[hybrid topology protocol]: https://docs.openfree.energy/en/latest/guide/protocols/relativehybridtopology.html +[docker and singularity images]: https://github.com/OpenFreeEnergy/openfe/pkgs/container/openfe +[conda-forge]: https://anaconda.org/conda-forge/openfe +[installation instructions]: https://docs.openfree.energy/en/latest/installation.html +[HybridTopologyProtocol alchemical settings]: https://docs.openfree.energy/en/latest/reference/api/openmm_rfe.html#protocol-settings