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dc.contributor.authorVieth, Michal
dc.contributor.authorKolinski, Andrzej
dc.contributor.authorSkolnick, Jeffrey
dc.date.accessioned2009-02-16T16:16:44Z
dc.date.available2009-02-16T16:16:44Z
dc.date.issued1995-04-15
dc.identifier.citationJournal of Chemical Physics, 1995:102: 6189-6193en
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1853/27021
dc.description©1995 American Institute of Physicsen
dc.descriptionThe electronic version of this article is the complete one and can be found online at: http://link.aip.org/link/?JCPSA6/102/6189/1
dc.descriptionDOI:10.1063/1.469063
dc.description.abstractA 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.en
dc.language.isoen_USen
dc.publisherGeorgia Institute of Technologyen
dc.subjectMonte Carlo methoden
dc.subjectSimulationen
dc.subjectStatistical mechanicsen
dc.subjectPartition functionsen
dc.subjectEquilibriumen
dc.subjectFactorizationen
dc.subjectSamplingen
dc.subjectMoleculesen
dc.subjectAgglomerationen
dc.subjectChemistryen
dc.subjectBiologyen
dc.titleA simple technique to estimate partition functions and equilibrium constants from Monte Carlo simulationsen
dc.typeArticleen
dc.contributor.corporatenameScripps Research Institute. Dept. of Chemistry
dc.contributor.corporatenameUniwersytet Warszawski. Wydział Chemii
dc.contributor.corporatenameScripps Research Institute. Dept. of Molecular Biology
dc.publisher.originalAmerican Institute of Physics


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