Calculation of hydration free energy for
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Kinoshita, Masahiro; Okamoto, Yuko; Hirata, Fumio
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Article
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1997
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John Wiley and Sons
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English
⚖ 205 KB
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We have developed an algorithm for solving the reference Ž . interaction site model RISM equations for water near a solute molecule with Ž . many atomic sites interaction sites . It is a hybrid of the Newton᎐Raphson and Picard methods and is judiciously constructed. Various considerations are given