Rational Construction of Stochastic Numerical Methods for Molecular Sampling
نویسندگان
چکیده
منابع مشابه
Adaptive stochastic methods for sampling driven molecular systems.
Thermostatting methods are discussed in the context of canonical sampling in the presence of driving stochastic forces. Generalisations of the Nosé-Hoover method and Langevin dynamics are introduced which are able to dissipate excess heat introduced by steady Brownian perturbation (without a priori knowledge of its strength) while preserving ergodicity. Implementation and parameter selection ar...
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ژورنال
عنوان ژورنال: Applied Mathematics Research eXpress
سال: 2012
ISSN: 1687-1200,1687-1197
DOI: 10.1093/amrx/abs010