Volume 43, Number 4, July-August 2009Special issue on Numerical ODEs today
|Page(s)||743 - 755|
|Published online||08 July 2009|
A Metropolis adjusted Nosé-Hoover thermostat
The Maxwell Institute and
School of Mathematics, University of Edinburgh, Edinburgh, EH9 3JZ, UK. firstname.lastname@example.org
2 Universität Potsdam, Institut für Mathematik, 14469 Potsdam, Germany.
We present a Monte Carlo technique for sampling from the canonical distribution in molecular dynamics. The method is built upon the Nosé-Hoover constant temperature formulation and the generalized hybrid Monte Carlo method. In contrast to standard hybrid Monte Carlo methods only the thermostat degree of freedom is stochastically resampled during a Monte Carlo step.
Mathematics Subject Classification: 65C05 / 65C20 / 65C60 / 82B80 / 60H30
Key words: Molecular dynamics / thermostats / hybrid Monte Carlo / canonical ensemble.
© EDP Sciences, SMAI, 2009
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