Generalized ensemble simulations for complex systems

• Published in: Computer physics communications 2002-08, Vol.147 (1), p.52-57
• Main Author: Berg, Bernd A.
• Format: Article
• Language: English
• Subjects: Biological and medical sciences; Complex systems; Computational methods in statistical physics and nonlinear dynamics; Exact sciences and technology; First order phase transitions; Fundamental and applied biological sciences. Psychology; General aspects; Markov chain Monte Carlo simulations; Molecular biophysics; Monte carlo methods; Multicanonical; Nonlinear dynamics and nonlinear dynamical systems; Parallel tempering; Peptides; Physics; Proteins; Spin glasses; Statistical physics, thermodynamics, and nonlinear dynamical systems; Theory and modeling; computer simulation; Transition matrix
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/S0010-4655(02)00203-5

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.