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Add support for GCMC in osmotic ensemble#151

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lohedges merged 1 commit into
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feature_osmotic_gcmc
Jun 15, 2026
Merged

Add support for GCMC in osmotic ensemble#151
lohedges merged 1 commit into
develfrom
feature_osmotic_gcmc

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This PR adds support for GCMC in the osmotic ensemble, i.e. volume can fluctuate too. This approach allows for a simplified setup, since the box size doesn't need to match when using multi-conformational seeding. We'd need to investigate how the ensemble affects sampling and accuracy, e.g. there would be correlated fluctuations between V and N, which could increase variance.

@lohedges lohedges added the enhancement New feature or request label May 26, 2026
@lohedges lohedges merged commit 5729ee9 into devel Jun 15, 2026
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@lohedges lohedges deleted the feature_osmotic_gcmc branch June 15, 2026 18:54
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