Elaborating Transition Interface Sampling Methods
نویسندگان
چکیده
منابع مشابه
Transition Path Sampling Methods
Transition path sampling, based on a statistical mechanics in trajectory space, is a set of computational methods for the simulation of rare events in complex systems. In these lecture notes we give an overview of these techniques and describe their statistical mechanical basis as well as their application.
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We briefly review simulation schemes for the investigation of rare transitions and we resume the recently introduced Transition Interface Sampling, a method in which the computation of rate constants is recast into the computation of fluxes through interfaces dividing the reactant and product state. PACS: 82.20.Db, 82.20.Sb keywords: Rare events; Rate constants; Transition Path Sampling. ∗Corre...
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ژورنال
عنوان ژورنال: ChemInform
سال: 2004
ISSN: 0931-7597,1522-2667
DOI: 10.1002/chin.200447267