Generalized simulated tempering realized on expanded ensembles of non-Boltzmann weights.
A generalized version of the simulated tempering operated in the expanded ensembles of non-Boltzmann weights has been proposed to mitigate a quasiergodicity problem occurring in simulations of rough energy landscapes. In contrast to conventional simulated tempering employing the Boltzmann weight, our method utilizes a parametrized, generalized distribution as a workhorse for stochastic exchanges of configurations and subensembles transitions, which allows a considerable enhancement for the rate of convergence of Monte Carlo and molecular dynamics simulations using delocalized weights. A feature of our method is that the exploration of the parameter space encouraging subensembles transitions is greatly accelerated using the dynamic update scheme for the weight via the average guide specific to the energy distribution. The performance and characteristic feature of our method have been validated in the liquid-solid transition of Lennard-Jones clusters and the conformational sampling of alanine dipeptide by taking two types of Tsallis [C. Tsallis, J. Stat. Phys. 52, 479 (1988)] expanded ensembles associated with different parametrization schemes.
Kim
Jae Gil
JG
Japan Biological Information Research Center, JBIC, Aomi 2-41-6, Koto-ku, Tokyo 135-0064, Japan. jgkim@jbirc.aist.go.jp
Fukunishi
Yoshifumi
Y
Kidera
Akinori
A
Nakamura
Haruki
H
D003198:Computer Simulation; D006358:Hot Temperature; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D013816:Thermodynamics