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Entropic Tempering: a method for overcoming quasi-ergodicity

Florent Calvo and Jonathan P. K. Doye

Phys. Rev. E 63, 010902(R) (2001)

Abstract

The parallel tempering, multicanonical ensemble, and multiple histogram methods are combined into a powerful technique allowing enhanced sampling of complex energy surfaces. This new method is shown to improve significantly the ergodic behaviour in simulations of cluster melting. Application to the finite-size effects in folding minimal off-lattice beta-sheet model proteins shows that the collapse and folding transition both involve some latent heat.

The full paper is available from Physical Review E Online