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Fix QM/MM link atom force projection - #492

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lohedges merged 5 commits into
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fix_link_atoms
Sep 28, 2026
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lohedges merged 5 commits into
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fix_link_atoms

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This PR fixes some issues with the QM/MM link-atom force projection. The first was accidentally introduced when the switching function was added where a loop counter was replaced causing a QM force entry to be overwritten. The second adds a missing back-projection onto the real MM atoms for the virtual link-atoms that were added.

  • 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 GPL3 license: [y]

@lohedges lohedges added the bug Something isn't working label Sep 28, 2026
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lohedges merged commit 33890de into devel Sep 28, 2026
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lohedges deleted the fix_link_atoms branch September 28, 2026 18:34
martin-wat-cresset pushed a commit to cresset-group/sire that referenced this pull request Sep 30, 2026

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sire-build — f06dc1cd Deployed Sep 28, 2026 by lohedges via build (3.11, linux) #445
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