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Fix issue #16 - #17

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lohedges merged 2 commits into
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fix_16
Sep 17, 2026
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lohedges merged 2 commits into
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fix_16

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This PR closes #16. With two ghost branches on a dual junction (e.g. methoxy → ethyl), the 90° stiffening confines each ghost to the normal of the Pa–B–Pb plane: above or below. The G–B–G angle was removed, so nothing kept the two ghosts on different sides. If the input had them on the same side, minimisation stacked them there behind a ~64 kcal/mol barrier, and prising them apart along λ cost 10–20 kcal/mol in ΔΔG (pfkfb3 48→47: 12.2 vs 1.5 with the fix, 1.9 with SOMD1, 0.3 experiment).

dual_same_side

@lohedges lohedges added the bug Something isn't working label Sep 17, 2026
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lohedges deployed to ghostly-build September 17, 2026 07:52 — with GitHub Actions Active
@lohedges
lohedges deployed to ghostly-build September 17, 2026 07:52 — with GitHub Actions Active
@lohedges
lohedges deployed to ghostly-build September 17, 2026 07:52 — with GitHub Actions Active
@lohedges
lohedges deployed to ghostly-build September 17, 2026 07:52 — with GitHub Actions Active
@lohedges
lohedges merged commit 2f7b80c into devel Sep 17, 2026
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@lohedges lohedges mentioned this pull request Sep 17, 2026
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lohedges deleted the fix_16 branch September 17, 2026 08:14
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Two ghost branches on a dual junction can be trapped on the same side of the physical plane

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