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Volumn 103, Issue 15, 1999, Pages 2977-2980

Origins of the Solvent Chain-Length Dependence of Gibbs Free Energies of Transfer

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EID: 0001037803     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp984583z     Document Type: Article
Times cited : (12)

References (36)
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    • Thus group-based spherical truncations are adequate for simulations of the OPLS-AA model
    • 23 (27) Coulombic interactions do not play an important role for the fluid phases of alkanes (as is evident from the low dielectric constant of alkanes). In particular, we have recently reported that the vapor-liquid coexistence curves of n-pentane using the OPLS-AA model with and without partial charges are indistinguishable [Chen, B.; Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2578]. Thus group-based spherical truncations are adequate for simulations of the OPLS-AA model.
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    • note
    • 4 MC cycles. A systematic analysis of the statistical errors showed that this block length is sufficient to yield statistically independent samples.


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