A simple technique to estimate partition functions and equilibrium constants from Monte Carlo simulations

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Vieth, Michal
Kolinski, Andrzej
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School of Biological Sciences
School established in 2016 with the merger of the Schools of Applied Physiology and Biology
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http://hdl.handle.net/1853/27021
Abstract
A combined Monte Carlo (MC) simulation-statistical mechanical treatment is proposed to calculate the internal partition function and equilibrium constant. The method has been applied to a number of one and multidimensional analytical functions. When sampling is incomplete, various factorization approximations for estimating the partition function are discussed. The resulting errors are smaller when the ratios of the partition functions are calculated (as in the determination of equilibrium constants) as opposed to the partition function itself.
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1995-04-15
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