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| 1 | +Changelog |
| 2 | +========= |
| 3 | + |
| 4 | +[2026.1.0](https://github.com/openbiosim/loch/compare/2025.2.0...2026.1.0) - ******** |
| 5 | +------------------------------------------------------------------------------------- |
| 6 | + |
| 7 | +* Please add an item to this CHANGELOG for any new features or bug fixes when creating a PR. |
| 8 | + |
| 9 | +[2025.2.0](https://github.com/openbiosim/loch/compare/2025.1.0...2025.2.0) - Mar 2026 |
| 10 | +------------------------------------------------------------------------------------- |
| 11 | + |
| 12 | +* Ensure that there are independent, per-state, physical neighbours. This removes the spurious cross-state ghost filter that resulted in a downgrading of junction types when multiple junctions were present in the molecule. |
| 13 | +* Added a fallback for failed angle optimisation to ensure that the original equilibrium value is preserved when convergence fails. |
| 14 | +* Added new ``--stiffen-ring-bridges`` option to control whether angle stiffening is applied to ring bridge atoms. (Default: False) |
| 15 | +* Added ``--stiffen-sp2-bridges`` to control whether angle stiffening is applied to SP2 bridge atoms. (Default: False) |
| 16 | +* Added ``--soften-anchors`` option to scale the force constants of surviving mixed ghost/physical dihedrals. (Default: 1.0, i.e. no softening) |
| 17 | +* Added rotamer anchor detection and options to stiffen the force constant using ``--stiffen-rotamers`` and ``--k-rotamer``. (Default: False, 50 kcal/mol) |
| 18 | +* Added scoring functionality to try to avoid anchoring through transmuting or bridge atoms where possible. |
| 19 | +* Handle edge cases for ring-breaking perturbations. |
| 20 | +* Fixed angle removal logic for ring and sp2 bridge atoms: when stiffening is skipped (``stiffen_ring_bridges=False`` or ``stiffen_sp2_bridges=False``), all ghost-containing angles are now preserved at their original force field values rather than removing the intraghost angles (dual junctions) or the sacrificial physical-bridge-ghost angle (triple junctions). |
| 21 | +* Changed the default for ``--optimise-angles`` to ``False``. Angle optimisation is conformer-dependent: different input geometries can yield different equilibrium angles for the same perturbation, adding variability to the resulting force field. The original force field theta0 is sufficient given the small ``k_soft`` value. Optimisation can still be enabled explicitly to follow Boresch et al. (JCTC 2021) strictly. |
| 22 | + |
| 23 | +[2025.1.0](https://github.com/OpenBioSim/loch/releases/tag/2025.1.0) - Nov 2025 |
| 24 | +------------------------------------------------------------------------------- |
| 25 | + |
| 26 | +* Initial public release. |
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