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Extraction of Configurational Entropy from Molecular Simulations via an Expansion Approximation
A method is presented for extracting the configurational entropy of solute molecules from molecular dynamics simulations, in which the entropy is computed as an expansion of multi-dimensional mutual information terms, which account for correlated motions amongst the various internal degrees of freed...
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| Autori principali: | , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2007
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2707031/ https://ncbi.nlm.nih.gov/pubmed/17640119 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2746329 |
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