On the direct calculation of the free en
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Daan P. Geerke; Sandra Luber; Koni H. Marti; Wilfred F. Van Gunsteren
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Article
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2009
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John Wiley and Sons
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English
β 320 KB
## Abstract Using the path integral formalism or the FeynmanβHibbs approach, various expressions for the free energy of quantization for a molecular system in the condensed phase can be derived. These lead to alternative methods to directly compute quantization free energies from molecular dynamics