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openmm
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Add link-atom method for molecules crossing ML-MM boundary
- #161
#161
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epretti
merged 7 commits into
openmm:main
openmm/openmm-ml:main
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epretti:link-atom
epretti/openmm-ml:link-atom
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Sep 3, 2026
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Add link-atom method for molecules crossing ML-MM boundary
#161
epretti
merged 7 commits into
openmm:main
openmm/openmm-ml:main
from
epretti:link-atom
epretti/openmm-ml:link-atom
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Commits
Commits on Jul 30, 2026
Initial implementation of the link-atom method
epretti
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27ab534
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Commits on Aug 13, 2026
Merge branch 'main' into link-atom
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Commits on Aug 19, 2026
Updates and description in user guide
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Commits on Aug 25, 2026
Merge branch 'main' into link-atom
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Commits on Aug 27, 2026
Fix bonded term handling and add more test cases
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1fd0eef
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Commits on Sep 2, 2026
Support for CustomNonbondedForce
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e3009de
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Increase tolerance due to intermittent failure on GPU platforms
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00b3e07
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