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Allow multiple QM/MM link atoms on the same QM atom - #516

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lohedges merged 2 commits into
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feature_double_link
Oct 30, 2026
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lohedges merged 2 commits into
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feature_double_link

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Allow a QM atom to have more than one bond to the MM region, adding a link atom for each bond. This previously raised an error; a warning is now given instead, since it is generally not recommended. This makes it possible to cut at a branch point, e.g. keeping only R-CH of R-CH(CH3)NH-R' in the QM region.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
  • I confirm that I have permission to release this code under the MIT license (the Python API) or the LGPLv3+ license (everything else), as described in the LICENSE file: [y]

@lohedges lohedges added the enhancement New feature or request label Oct 30, 2026
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lohedges merged commit 560aa26 into devel Oct 30, 2026
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lohedges deleted the feature_double_link branch October 30, 2026 16:36

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sire-build — 92bcb4a4 Deployed Oct 30, 2026 by lohedges via build (3.10, linux) #460
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