Assessment and Optimization of Configurational-Bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble.
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DOI: 10.1021/acs.jctc.6b00973
Abstract: Particle swap moves between phases are usually the rate-limiting step for Gibbs ensemble Monte Carlo (GEMC) simulations of fluid phase equilibria at low reduced temperatures because the acceptance probabilities for these moves can become very… read more here.
Keywords: configurational bias; gibbs ensemble; monte; monte carlo ... See more keywords