Accelerating Monte Carlo molecular simulations by reweighting and reconstructing Markov chains: extrapolation of canonical ensemble averages and second derivatives to different temperature and density conditions

DOI10.1016/J.JCP.2014.03.038zbMath1349.65015OpenAlexW2033053113MaRDI QIDQ349153

Amgad Salama, Shuyu Sun, Ahmad Kadoura

Publication date: 5 December 2016

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2014.03.038

zbMATH Keywords

Monte Carlocanonical ensemblemolecular simulationLennard-Jones modelMarkov chain reweighting and reconstruction

Mathematics Subject Classification ID

Computational methods in Markov chains (60J22) Monte Carlo methods (65C05) Classical and relativistic thermodynamics (80A10)

Cites Work

• Temperature-and-density-scaling Monte Carlo: methodology and the canonical thermodynamics of Lennard-Jonesium
• Temperature-and-density-scaling Monte Carlo: isothermal–isobaric thermodynamics of Lennard-Jonesium
• Annealing Markov Chain Monte Carlo with Applications to Ancestral Inference

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