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
Improving the Efficiency of Configurational-Bias Monte Carlo: Extension of the Jacobian-Gaussian Scheme to Interior Sections of Cyclic and Polymeric Molecules.
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DOI: 10.1021/acs.jctc.7b00478
Abstract: The Jacobian-Gaussian method, which has recently been developed for generating bending angle trials, is extended to the conformational sampling of inner segments of a long chain or cyclic molecule where regular configurational-bias Monte Carlo was… read more here.
Keywords: jacobian gaussian; configurational bias; monte carlo; bias monte ... See more keywords