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Generating Generalized Distributions from Dynamical Simulation

Eric J. Barth·Brian B. Laird·Benedict J. Leimkuhler
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Abstract

We present a general molecular-dynamics simulation scheme, based on the Nose' thermostat, for sampling according to arbitrary phase space distributions. We formulate numerical methods based on both Nose'-Hoover and Nose'-Poincare' 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 designed to accelerate sampling in molecular systems.

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Eric J. Barth, Brian B. Laird, Benedict J. Leimkuhler. 2002-04-30. Generating Generalized Distributions from Dynamical Simulation. https://doi.org/10.1063/1.1557413

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