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Allow a list of equilibration times, one for each lambda window - #265

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feature_stratified_equilibration
Oct 27, 2026
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feature_stratified_equilibration

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Adds support for passing a list of times to equilibration_time, one for each λ window, so that windows can be equilibrated for different amounts, e.g.

    --equilibration-time 0ps 100ps 100ps 0ps

A single time is still used for every window, so existing configs and command lines are unchanged. Windows with a time of zero are not equilibrated, and the number of values must match the number of λ windows.

In replica exchange, zero-time replicas are still moved in and out of their shared contexts so that slots are rebuilt as before. Production constraints are the same in both runners for every window.

@lohedges lohedges added the enhancement New feature or request label Oct 27, 2026
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lohedges deployed to somd2-build October 27, 2026 13:53 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 27, 2026 13:53 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 27, 2026 13:53 — with GitHub Actions Active
@lohedges
lohedges deployed to somd2-build October 27, 2026 13:53 — with GitHub Actions Active
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lohedges merged commit 52d83c1 into devel Oct 27, 2026
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lohedges deleted the feature_stratified_equilibration branch October 27, 2026 14:10

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somd2-build — a7b3e588 Deployed Oct 27, 2026 by lohedges via build (3.10, linux) #136
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