Fix indexing issue for multiple dihedrals#339
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harryswift01
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May 14, 2026
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Looks good to me, switching from the system-level molecule index (0) to the group-level reference (molecules[0]) fixes the residue indexing issue for multi-group systems and should prevent the out-of-index errors seen with differing residue counts. Happy to approve.
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jimboid
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This looks like you have found the issue and the fix is in line with the impact statement in the PR. Happy to approve
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Summary
For systems with two or more groups of molecules, there was an indexing error when looping over residues for the united atom level calculation it was using the first molecule of the system to count the number of residues instead of the first molecule of the group.
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