4.4 Article

A METROPOLIS ADJUSTED NOSE-HOOVER THERMOSTAT

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EDP SCIENCES S A
DOI: 10.1051/m2an/2009023

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Molecular dynamics; thermostats; hybrid Monte Carlo; canonical ensemble

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We present a Monte Carlo technique for sampling from the canonical distribution in molecular dynamics. The method is built upon the Nose-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.

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