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Fix OPC3 bond length #273

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merged 2 commits into from Jun 12, 2023
Merged

Fix OPC3 bond length #273

merged 2 commits into from Jun 12, 2023

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mattwthompson
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Resolves #272

If this file was auto-generated with a conversion script, we should fix that as well.

@mikemhenry
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FAILED openmmforcefields/tests/test_template_generators.py::TestSMIRNOFFTemplateGenerator::test_energies - RuntimeError: C=O could not be fully assigned charges. Charges were assigned to atoms set() but the molecule contains {0, 1, 2, 3}.
seeing this on other CI things, so going to merge this in anyway

@mikemhenry mikemhenry merged commit 87226a2 into main Jun 12, 2023
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@mikemhenry mikemhenry deleted the fix-272 branch June 12, 2023 18:11
@mikemhenry mikemhenry mentioned this pull request Jul 11, 2023
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@ijpulidos ijpulidos added this to the 0.11.3 milestone Oct 12, 2023
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Successfully merging this pull request may close these issues.

Incorrect H-O bond length in Amber OPC3
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@mattwthompson @mikemhenry @ijpulidos