[AMBER] Dielectric asymptotic parameter of mixtures for DRISM in rism1d

From: Shijie Sheng <sshen004.ucr.edu>
Date: Tue, 19 Jul 2016 23:14:25 -0700


        I carefully checked the code of rism1d and the existing literature
about the dielectric constant relation to correlation functions, and found
an inconsistency in hc(k).
        According to the code (line 397 to line 407 of
rism1d_potential_c.F90) based on the seminal article of Perkyns and Pettitt
(JCP,97:7656), the hc(k) is calculated through Eq.(34) from that article.
My question is that if the equation still holds true for mixtures. I ask
this question because hc(k) is interpreted differently in Eq.(9)~(12) of
Kvamme's article (Interaction-site Representation of polar mixtures and
electrolyte solutions). I was wondering which one is correct for
*mixtures. *
* Plus, *the bridge output in rism1d is not reasonable to me. For
example, when one uses DRISM/HNC, none zero bridge functions should be
obtained. The HNC closure is in the sense of C_H\equivC-b not the direct
correlation function C. However, the bridge term is set to zero in
        Thank you for your valuable time for the discussion.

Best regards,
Shijie Sheng
UCR CEE Department
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Received on Tue Jul 19 2016 - 23:30:02 PDT
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