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OpenBioSim
sire
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Fix QM/MM link atom force projection
- #492
#492
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devel
OpenBioSim/sire:devel
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fix_link_atoms
OpenBioSim/sire:fix_link_atoms
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Sep 28, 2026
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Fix QM/MM link atom force projection
#492
lohedges
merged 5 commits into
devel
OpenBioSim/sire:devel
from
fix_link_atoms
OpenBioSim/sire:fix_link_atoms
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Commits
Commits on Sep 28, 2026
Split link atom forces between the QM1 and MM1 atoms.
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8752564
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Project virtual point charge forces onto the MM1 and MM2 atoms.
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301c318
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Reject link atom layouts the charge shift method can't handle.
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741fa69
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Add link atoms to the QM region when using mechanical embedding.
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97b83b1
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Add a TorchScript link atom force test.
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