WSN: Water RDFs and thermodynamic properties (fwd)

• To: Water Science Network <water@gibbs.oit.unc.edu>
• Subject: WSN: Water RDFs and thermodynamic properties (fwd)
• From: Water Science Network Administrator <wsn-adm@mmlds1.pha.unc.edu>
• Date: Mon, 29 May 1995 14:42:34 -0400 (EDT)

Sender: babu@bert.chem.wsu.edu (Dr. Satheesan Babu)
Subject: Re: WSN: Water RDFs and thermodynamic properties

>                 My question is, can the atomic, i.e., O-O, O-H, and H-H
> distribution functions for water which are available from MD simulation
> be used to calculate any thermodynamic properties, like can be done for 
> simple Lennard-Jones sytems?  
> 

 I am sure you will get some idea regarding this from a recent paper
by Duh,Perera and Haymet( J. Chem.Phys. 102, 3736,1995).

with best wishes,

C. Satheesan Babu
Department of Biochemistry/Biophysics
Washington State University
Pullman, WA 99164-4660

E-mail: babu@bert.chem.wsu.edu

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