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@lohedges lohedges commented Oct 23, 2025

This PR adds support for using the OpenMM MonteCarloMembraneBarostat with Sire dynamics via the surface_tension kwarg or map option. The default settings match those used for SOMD1. Currently the only tunable parameter is the surface tension, which should be fine for the majority of use cases. The functionality will be wrapped in SOMD2 by simply exposing the new dynamics kwarg. By default, this will be None, so a user will need to explicitly set a value to use a membrane barostat (along with a pressure and temperature too).

Closes #313.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
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I've run a quick test on one of our GPCR test systems, and dynamics is working as expected

@lohedges lohedges merged commit 293498c into devel Oct 23, 2025
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@lohedges lohedges deleted the feature_membrane_barostat branch October 23, 2025 10:36
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Add support for MonteCarloMembraneBarostat in Sire-to-OpenMM

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