Divided Saddle Theory: A New Idea for Rate Constant Calculation
نویسندگان
چکیده
منابع مشابه
Divided Saddle Theory: A New Idea for Rate Constant Calculation.
We present a theory of rare events and derive an algorithm to obtain rates from postprocessing the numerical data of a free energy calculation and the corresponding committor analysis. The formalism is based on the division of the saddle region of the free energy profile of the rare event into two adjacent segments called saddle domains. The method is built on sampling the dynamics within these...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2014
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct400970y