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Don't include constrained bonds / angles from OpenFF #116

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merged 1 commit into from
Oct 25, 2024

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SimonBoothroyd
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@SimonBoothroyd SimonBoothroyd commented Oct 25, 2024

Description

Currently all bonds and angles that are assigned parameters are converted into interactions to compute by the OpenFF converter, even if some bonds / angles are constrained by distance constraints.

This PR aligns more closely with how OpenFF Interchange exports to OpenMM, such that constrained bonds, and angles where all atoms are constrained (e.g. water), no longer contribute to the energy

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codecov bot commented Oct 25, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 97.96%. Comparing base (cc9c847) to head (94005c7).
Report is 1 commits behind head on main.

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@SimonBoothroyd SimonBoothroyd merged commit a3b8986 into main Oct 25, 2024
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@SimonBoothroyd SimonBoothroyd deleted the sb/remove-constr-interactions branch October 25, 2024 12:22
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