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Add support for OpenMM MonteCarloMembraneBarostat #281

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merged 1 commit into from
Feb 4, 2025

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@lohedges lohedges commented Feb 3, 2025

This PR adds support for the OpenMM MonteCarloMembraneBarostat, which closes #276. The functionality was patched in using the relevant commits from the PR to add the same functionality on the Cresset fork found here. (Note that their PR specifically mentions PME, but it works for non-PME too.)

Note that there are no tests for this new functionality and it is taken with the caveats mentioned by Cresset, i.e. zero surface tension, XY isotropic, and Z free. I have confirmed that all BioSimSpace tests still pass.

Other than any last minute bugfixes, this will be the last PR before the 2024.4.0 release.

  • 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]
  • I confirm that I have added a test for any new functionality in this pull request: [n]
  • I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges lohedges added the enhancement New feature or request label Feb 3, 2025
@lohedges lohedges requested a review from jmichel80 February 3, 2025 09:35
@lohedges lohedges merged commit a5278e9 into devel Feb 4, 2025
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@lohedges lohedges deleted the feature_membrane_barostat branch February 4, 2025 10:08
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Add support for membrane Barostat to SOMD1
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