Add anisotropic pressure coupling and option for restraints between periodic images #15
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gitesei
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sobuelow
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Dec 3, 2024
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Config option
pressure_eq=Trueequilibrates box side length using OpenMM's Monte Carlo anisotropic barostatConfig option
pressure_couplingmaintains the barostat active also during the production runComponent option
periodicenables restraints between periodic images: Intramolecular distances are calculated from the input PDB using minimum image convention