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Free volume hypothetical scanning molecular dynamics method for the absolute free energy of liquids
The hypothetical scanning (HS) method is a general approach for calculating the absolute entropy, S, and free energy, F, by analyzing Boltzmann samples obtained by Monte Carlo (MC) or molecular dynamics (MD) techniques. With HS applied to a fluid, each configuration i of the sample is reconstructed...
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| Hlavní autoři: | , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2006
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1995118/ https://ncbi.nlm.nih.gov/pubmed/16774320 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2199529 |
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