Journal
ESAIM-MATHEMATICAL MODELLING AND NUMERICAL ANALYSIS-MODELISATION MATHEMATIQUE ET ANALYSE NUMERIQUE
Volume 43, Issue 4, Pages 743-755Publisher
EDP SCIENCES S A
DOI: 10.1051/m2an/2009023
Keywords
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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