Computationally useful bridge diagram series. II. Diagrams in h-bonds

John S. Perkyns; Kippi M. Dyer; B. Montgomery Pettitt

doi:10.1063/1.1473660

Computationally useful bridge diagram series. II. Diagrams in h-bonds

John S. Perkyns, Kippi M. Dyer, B. Montgomery Pettitt

Sealy Center for Structural Biology & MB

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Abstract

The equations for calculating the accurate 4-point and 5-point bridge diagrams in terms of h-bonds were presented. A method for finding a self-consistent solution for the bridge function and the radial distribution function was demonstrated. Results showed that a complicated bridge diagram form fitted to multiple simulation results was necessary and a simple phenomenological bridge diagram form could be found to duplicate simulation results with reasonable accuracy.

Original language	English (US)
Pages (from-to)	9404-9412
Number of pages	9
Journal	Journal of Chemical Physics
Volume	116
Issue number	21
DOIs	https://doi.org/10.1063/1.1473660
State	Published - Jun 1 2002

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1473660

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abstract = "The equations for calculating the accurate 4-point and 5-point bridge diagrams in terms of h-bonds were presented. A method for finding a self-consistent solution for the bridge function and the radial distribution function was demonstrated. Results showed that a complicated bridge diagram form fitted to multiple simulation results was necessary and a simple phenomenological bridge diagram form could be found to duplicate simulation results with reasonable accuracy.",

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AB - The equations for calculating the accurate 4-point and 5-point bridge diagrams in terms of h-bonds were presented. A method for finding a self-consistent solution for the bridge function and the radial distribution function was demonstrated. Results showed that a complicated bridge diagram form fitted to multiple simulation results was necessary and a simple phenomenological bridge diagram form could be found to duplicate simulation results with reasonable accuracy.

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Computationally useful bridge diagram series. II. Diagrams in h-bonds

Abstract

ASJC Scopus subject areas

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