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Optimized ensemble Monte Carlo simulations of dense Lennard-Jones fluids
2005
Journal of Chemical Physics
We apply the recently developed adaptive ensemble optimization technique to simulate dense Lennard-Jones fluids and a particle-solvent model by broad-histogram Monte Carlo techniques. Equilibration of the simulated fluid is improved by sampling an optimized histogram in radial coordinates that shifts statistical weight towards the entropic barriers between the shells of the liquid. Interstitial states in the vicinity of these barriers are identified with unprecedented accuracy by sharp
doi:10.1063/1.2121709
pmid:16351275
fatcat:sakevdzidjeq5iqqt2iimpbnpa