Add support for OpenMM MonteCarloMembraneBarostat#374
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I've run a quick test on one of our GPCR test systems, and dynamics is working as expected
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This PR adds support for using the OpenMM MonteCarloMembraneBarostat with Sire dynamics via the
surface_tensionkwarg 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 beNone, so a user will need to explicitly set a value to use a membrane barostat (along with a pressure and temperature too).Closes #313.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]