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Update _posts/2026-04-28-release-v1.11.md
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| layout: post | ||
| title: "openfe v1.11: Introducing support for membrane systems" | ||
| categories: science update | ||
| --- | ||
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| We are pleased to announce the release of **openfe** version 1.11! | ||
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| This release brings along some long-awaited features, notably support for membranes! | ||
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| Please see below for some highlights and see the [Changelog][] for more details. | ||
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| ## New Features | ||
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| ### Support for Protein-Membrane Systems | ||
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| **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][]. | ||
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| ### Updated Default Settings for Improved Accuracy | ||
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| 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. | ||
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| Should you wish to toggle this feature, it can be controlled using the [HybridTopologyProtocol alchemical settings][] `turn_off_core_unique_exceptions` parameter. | ||
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| ## Installing `openfe v1.11` | ||
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| `openfe` is made available as a [conda-forge][] package, or [docker and singularity images][]. | ||
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| Please see our [installation instructions][] for details on how to install `openfe`. | ||
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| [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 | ||
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