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Fix issue #478 - #479

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lohedges merged 1 commit into
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fix_478
Sep 7, 2026
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Fix issue #478#479
lohedges merged 1 commit into
develfrom
fix_478

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@lohedges lohedges commented Sep 7, 2026

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This PR closes #478 by converting the CMAP grid values to/from kJ per mol when writing/reading in the GroTop parser.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges lohedges added the bug Something isn't working label Sep 7, 2026
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lohedges merged commit ace6af0 into devel Sep 7, 2026
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lohedges deleted the fix_478 branch September 7, 2026 11:23
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[BUG] CMAP grids written to GROMACS topologies are not converted from kcal/mol to kJ/mol

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