We present a general molecular-dynamics simulation scheme, based on the Nosé thermostat, for sampling from arbitrary phase space distributions. We formulate numerical methods based on both Nosé–Hoover and Nosé–Poincaré thermostats for two specific classes of distributions; namely, those that are functions of the system Hamiltonian and those for which position and momentum are statistically independent. As an example, we propose a generalized variable temperature distribution that is designed to accelerate sampling in molecular systems.
This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/118/13/10.1063/1.1557413.
Barth, Eric J.; Laird, Brian Bostian; Leimkuhler, Benedict J. (2003). "Generating generalized distributions from dynamical simulation." The Journal of Chemical Physics, 118(13):5759. http://dx.doi.org/10.1063/1.1557413.
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