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Fix issue #189
Feature trajectory cache
Add support for QM/MM
Make it clear that annihilate removes intramolecular bonded interactions, not just intramolecular nonbonded interactions, as might be expected from some of the ABFE literature.
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Excellent - thanks for doing this |
…ring Improve annihilate docstring. [ci skip]
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This is the PR for the 2024.3.0 release. I have created a branch from the tip of devel then back merged
maininto it (usingours) to combine the histories, as is done for BioSimSpace. I've also tweaked the CHANGELOG to add a bit more detail.maininto this branch before issuing this pull request (e.g. by runninggit pull origin main): [y]Suggested reviewers:
@chryswoods