Modified single sweep method for reconstructing free-energy landscapes

DOI10.1080/08927020903051598zbMath1180.81161MaRDI QIDQ3401376

Michele Monteferrante, Giovanni Ciccotti, Simone Meloni, Sara Bonella

Publication date: 29 January 2010

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/08927020903051598

zbMATH Keywords

activated processes; free-energy reconstruction; radial basis reconstruction; single sweep method; sodium alanates; TAMD

Mathematics Subject Classification ID

92E20: Classical flows, reactions, etc. in chemistry

92C45: Kinetics in biochemical problems (pharmacokinetics, enzyme kinetics, etc.)

76V05: Reaction effects in flows

80A30: Chemical kinetics in thermodynamics and heat transfer

81V55: Molecular physics

82B30: Statistical thermodynamics

Cites Work

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• Error estimates and condition numbers for radial basis function interpolation
• Markov Chains
• Statistical Mechanics of Fluid Mixtures