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A Metropolis adjusted Nosé-Hoover thermostat

Published online by Cambridge University Press:  08 July 2009

Benedict Leimkuhler and
Sebastian Reich
Benedict Leimkuhler
Affiliation:
The Maxwell Institute and School of Mathematics, University of Edinburgh, Edinburgh, EH9 3JZ, UK. b.leimkuhler@ed.ac.uk
Sebastian Reich
Affiliation:
Universität Potsdam, Institut für Mathematik, 14469 Potsdam, Germany.
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Abstract

We present a Monte Carlo technique for sampling from thecanonical distribution in molecular dynamics. The method is built uponthe Nosé-Hoover constant temperature formulation and the generalizedhybrid Monte Carlo method. In contrast to standard hybrid Monte Carlo methodsonly the thermostat degree of freedom is stochastically resampled during a Monte Carlo step.

Keywords

Molecular dynamicsthermostatshybrid Monte Carlocanonical ensemble.

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