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Switch to reversible three-stage ring-breaking schedule#158

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lohedges merged 1 commit into
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fix_ring_break_schedule
Jun 16, 2026
Merged

Switch to reversible three-stage ring-breaking schedule#158
lohedges merged 1 commit into
develfrom
fix_ring_break_schedule

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This PR switches back to a three-stage ring-breaking schedule to avoid a stage boundary where multiple levers have abrupt changes landing precisely at lambda=0.5. This seems to cause discontinuities in the PMF for particular perturbations. I think this was also partially caused by the compression of the restraints_off stage. The custom soft-core ring-breaking/making force is still present.

@lohedges lohedges added bug Something isn't working cresset Related to work with Cresset labels Jun 16, 2026
@lohedges lohedges merged commit a74fd2e into devel Jun 16, 2026
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@lohedges lohedges deleted the fix_ring_break_schedule branch June 16, 2026 12:02
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