Use the force! Reduced variance estimators for densities, radial distribution functions, and local mobilities in molecular simulations
نویسندگان
چکیده
منابع مشابه
Constructing smooth potentials of mean force, radial distribution functions, and probability densities from sampled data.
In this paper a method of obtaining smooth analytical estimates of probability densities, radial distribution functions, and potentials of mean force from sampled data in a statistically controlled fashion is presented. The approach is general and can be applied to any density of a single random variable. The method outlined here avoids the use of histograms, which require the specification of ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0029113