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Add allow_nonintegral_charges optional argument to enable user-provided nonintegral charges #207

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jchodera opened this issue Jul 3, 2022 · 0 comments
Open

Add allow_nonintegral_charges optional argument to enable user-provided nonintegral charges #207

jchodera opened this issue Jul 3, 2022 · 0 comments
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bug
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0.11.4

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@jchodera
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jchodera commented Jul 3, 2022

cc: openmm/openmm#3678

There is a use case for adding an optional allow_nonintegral_charges argument that could be passed to ForceField.create_openmm_system in the OpenFF toolkit to permit users with manually-provided non-integral charges to still use this workflow.
@jchodera jchodera added the bug label Jul 3, 2022
@jchodera jchodera added this to the 0.11.1 milestone Jul 3, 2022
@mikemhenry mikemhenry modified the milestones: 0.11.1, 0.11.2 Aug 3, 2022
@ijpulidos ijpulidos modified the milestones: 0.11.2, 0.11.3 Jul 7, 2023
@ijpulidos ijpulidos modified the milestones: 0.11.3, 0.11.4 Sep 23, 2023
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