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We have implemented the Centroid Molecular Dynamics scheme (CMD) into theGrand Canonical-like version of the Adaptive Resolution Simulation MolecularDynamics (GC-AdResS) method. We have tested the implementation on two differentsystems, liquid parahydrogen at extreme thermodynamic conditions and liquidwater at ambient conditions; the reproduction of structural as well asdynamical results of reference systems are highly satisfactory. The capabilityof performing GC-AdResS CMD simulations allows for the treatment of a systemcharacterized by some quantum features and open boundaries. This lattercharacteristic not only is of computational convenience, allowing forequivalent results of much larger and computationally more expensive systems,but also suggests a tool of analysis so far not explored, that is theunambiguous identification of the essential (quantum) degrees of freedomrequired for a given property.

Grand-Canonical Adaptive Resolution Centroid Molecular Dynamics: Implementation and Application