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Shared topology for hetero-dimers - #41

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mlund merged 2 commits into
mainfrom
hetero-pair-potentials
Oct 12, 2026
Merged

mlund merged 2 commits into
mainfrom
hetero-pair-potentials

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@mlund

@mlund mlund commented Oct 12, 2026

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Hetero-dimer pair potentials came only from molecule A, so kinds unique to B had no short-range term (all CG models). Both molecules are now coarse-grained jointly (cgkitten 0.2.4) into one topology.

  • Mixed XYZ + PDB/CIF input is now an error.
  • One shared {stem}_topology.yaml is written; same-named inputs are rejected.
  • Removes the merge/remap layer.

@mlund
mlund merged commit f67f90d into main Oct 12, 2026
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@mlund
mlund deleted the hetero-pair-potentials branch October 12, 2026 06:52
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