A Metropolis Adjusted Nosé-hoover Thermostat
نویسندگان
چکیده
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. Received October 3rd, 2008. Published online July 8, 2009.
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تاریخ انتشار 2009