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


We have implemented the Centroid Molecular Dynamics scheme (CMD) into the Grand Canonical-like version of the Adaptive Resolution SimulationMolecular Dynamics (GC-AdResS) method. We have tested the implementation on twodifferent systems, liquid parahydrogen at extreme thermodynamic conditions and liquid water at ambient conditions; the reproduction of… (More)
DOI: 10.1016/j.cpc.2016.05.001


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