Generalized ensemble simulations for complex systems

DOI10.1016/S0010-4655(02)00203-5zbMATH Open1002.65015arXivcond-mat/0110521MaRDI QIDQ696396FDOQ696396

B. Berg

Publication date: 12 September 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: The most efficient MC weights for the calculation of physical, canonical expectation values are not necessarily those of the canonical ensemble. The use of suitably generalized ensembles can lead to a much faster convergence of the simulation. Although not realized by nature, these ensembles can be implemented on computers. In recent years generalized ensembles have in particular been studied for the simulation of complex systems. For these systems it is typical that conflicting constraints lead to free energy barriers, which fragment the configuration space. Examples of major interest are spin glasses and proteins. In my overview I first comment on the strengths and weaknesses of a few major approaches, multicanonical simulations, transition variable methods, and parallel tempering. Subsequently, two applications are presented: a new analysis of the Parisi overlap distribution for the 3d Edwards-Anderson Ising spin glass and the helix-coil transition of amino-acid homo-oligomers.

Full work available at URL: https://arxiv.org/abs/cond-mat/0110521

Recommendations

• Generalized-ensemble simulations of spin systems and protein systems
• Generalized-ensemble algorithms for molecular dynamics simulations
• Protein folding simulations and structure predictions
• scientific article; zbMATH DE number 1560246
• scientific article; zbMATH DE number 1931084

zbMATH Keywords

parallel temperingtransition matrixcomplex systemsspin glassesproteinsfirst order phase transitionspeptidesMarkov chain Monte Carlo simulationsmulticanonical

Mathematics Subject Classification ID

Numerical analysis or methods applied to Markov chains (65C40)

Cites Work

• Monte Carlo study of the interacting self-avoiding walk model in three dimensions.
• Monte Carlo algorithms based on the number of potential moves

Cited In (12)

• Generalized ensemble techniques and protein folding simulations
• Generalized-ensemble simulations of spin systems and protein systems
• Protein folding simulations and structure predictions
• Title not available (Why is that?)
• Generalized-ensemble algorithms for molecular dynamics simulations
• Title not available (Why is that?)
• Fluctuating temperature outside superstatistics: thermodynamics of small systems
• A classification of nonequilibrium steady states based on temperature correlations
• Title not available (Why is that?)
• Monte Carlo methods for estimating interfacial free energies and line tensions
• Title not available (Why is that?)
• Title not available (Why is that?)

This page was built for publication: Generalized ensemble simulations for complex systems

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q696396)