FEflow
Abstract
This release brings support for protein mutation in the Nonequilibrium cycling protocol. Implemented in its SetupUnit, which could be used as a reference and base for generalizations for other hybrid topology based protocols, therefore potentially making the protein mutation support feature readily available in other protocols. What's Changed Hybrid topology creation speed up by @jthorton in https://github.com/OpenFreeEnergy/feflow/pull/128 using GufeQuantity instead of deprecated OpenFF models by @ijpulidos in https://github.com/OpenFreeEnergy/feflow/pull/130 Basic functionality for supporting protein mutations in the Nonequlibrium Cycling protocol by @ijpulidos in https://github.com/OpenFreeEnergy/feflow/pull/132 Organize tyk2 test data by @ijpulidos in https://github.com/OpenFreeEnergy/feflow/pull/135 Full Changelog: https://github.com/OpenFreeEnergy/feflow/compare/0.1.4...0.2.0
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 8 January 2026