Generating Generalized Distributions from Dynamical Simulation

Details Generating Generalized Distributions from Dynamical Simulation Generating Generalized Distributions from Dynamical Simulation

2002-04-30

arxiv.org/abs/cond-mat/0205008v1

Physics

Condensed Matter

Statistical Mechanics

10 pages, 3 figures

Scientific paper

10.1063/1.1557413

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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