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Apply setAmberWater unconditionally to ensure fully rigid water constraints#163

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lohedges merged 1 commit into
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fix_water_topology
Jun 26, 2026
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Apply setAmberWater unconditionally to ensure fully rigid water constraints#163
lohedges merged 1 commit into
develfrom
fix_water_topology

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This PR switches to unconditionally converting to AMBER format water topology to ensure that rigid water constraints are active. Without this, the H-H bond in TIP3P remains flexible, i.e. only the O-H bonds are constrained.

@lohedges lohedges merged commit 361128e into devel Jun 26, 2026
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@lohedges lohedges deleted the fix_water_topology branch June 26, 2026 14:53
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