Equilibrium Molecular Thermodynamics from Kirkwood Sampling
نویسندگان
چکیده
منابع مشابه
Equilibrium Molecular Thermodynamics from Kirkwood Sampling
We present two methods for barrierless equilibrium sampling of molecular systems based on the recently proposed Kirkwood method (J. Chem. Phys. 2009, 130, 134102). Kirkwood sampling employs low-order correlations among internal coordinates of a molecule for random (or non-Markovian) sampling of the high dimensional conformational space. This is a geometrical sampling method independent of the p...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2015
ISSN: 1520-6106,1520-5207
DOI: 10.1021/acs.jpcb.5b01800