Feature automated Morse restraints during bond creation#397
Merged
lohedges merged 2 commits intoOpenBioSim:develfrom Feb 3, 2026
Merged
Feature automated Morse restraints during bond creation#397lohedges merged 2 commits intoOpenBioSim:develfrom
lohedges merged 2 commits intoOpenBioSim:develfrom
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…tion when a bond is being alchemically created in addition to annihiliation [ci skip]
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Changes proposed in this pull request:
This PR expands on the automated Morse restraint parametrisation to support alchemical contexts where a bond is alchemically being created, for example in a ring-forming case. Specifically it:
_restraints.pysire python API to support this, while specifically preventing the user from automatically parametrising a molecule containing multiple bond annihilations or creations simultaneously. We currently don't have a test system which requires such functionality, so therefore I haven't added support for it as of now.tests/restraints/test_morse_potential_restraints.pyfor apropane_cyclopropane.bsssystem which requires an alchemical bond creation. (I skip the CI in commits to not trigger a sire build without the input file uploaded to test suite, however it should work when uploaded).develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): ySuggested reviewers:
@lohedges