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OpenBioSim
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Fix issue #447
- #448
#448
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Jun 19, 2026
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Fix issue #447
#448
lohedges
merged 8 commits into
devel
OpenBioSim/sire:devel
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fix_447
OpenBioSim/sire:fix_447
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Commits on Jun 16, 2026
Update max hydrogen mass to 4.0 g/mol and expose map option to set.
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Update threshold to handle SOMD2 upper bound.
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Reduce threshold to handle minimal realistic value.
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Warn if HMR produces a negative heavy atom mass.
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Commits on Jun 17, 2026
Handle kartograf API change.
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Commits on Jun 18, 2026
Pin map_hydrogens_on_hydrogens_only to keep mapping kartograf-version-stable
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Allocate ghost-14 slot if either end-state exception scale is nonzero.
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Constrain unperturbed heavy-atom bonds regardless of mass, matching SOMD1
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