Closed bondrewd closed 12 months ago
Patch coverage: 100.00
% and project coverage change: +9.00
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The MC barostat adjusts the scaling in each axis depending on the trials. In the case of the membrane barostat, when the X and Y axes are coupled isotropically, the scaling adjustment should be performed in both axes. An alternative approach is to always select the X-axis when scaling in the XY plane (as OpenMM does). This PR implements that approach: