Extended Hamiltonian approach to continuous tempering

Gianpaolo Gobbo, Benedict Leimkuhler

Research output: Contribution to journalArticlepeer-review

Abstract

We introduce an enhanced sampling simulation technique based on continuous tempering, i.e., on continuously varying the temperature of the system under investigation. Our approach is mathematically straightforward, being based on an extended Hamiltonian formulation in which an auxiliary degree of freedom, determining the effective temperature, is coupled to the physical system. The physical system and its temperature evolve continuously in time according to the equations of motion derived from the extended Hamiltonian. Due to the Hamiltonian structure, it is easy to show that a particular subset of the configurations of the extended system is distributed according to the canonical ensemble for the physical system at the correct physical temperature.
Original languageEnglish
Article number061301
JournalPhysical Review E
Volume91
DOIs
Publication statusPublished - Jun 2015

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