GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations.
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DOI: 10.1002/jcc.27121
Abstract: The Grand Canonical Monte Carlo (GCMC) ensemble defined by the excess chemical potential, μex , volume, and temperature, in the context of molecular simulations allows for variations in the number of particles in the system.… read more here.
Keywords: gcmc; grand canonical; canonical monte; monte carlo ... See more keywords