From chemistry-request[ AT ]ccl.net Wed Oct  2 16:38:57 1991
Date: 2-OCT-1991 16:28:26.62
From: WSONNEN _-at-_)EAGLE.WESLEYAN.EDU
Subject: water potentials
To: chemistry -x- at -x- ccl.net
Status: R



About three weeks ago I posted a question regarding models (for use
in MD, MC, etc.) that incorporate water polarization. Unfortunately,
at the present time, there does not exist a model that can reproduce
solvent/solute physical properties. It does seem, however, that the
models that incoroprate polarization of water can reproduce water-water
physical properties. 

There are a number of potentially good water-water models, most
of which have already been generalized to include polarization terms.
I would like to thank those who replied to my earlier questions. For
the benefit of those who are interestred, below is a short list of
recent references to water-water and some water-solute models.


At present I am thinking of generalizing such polarization 
models to solute molecules. My particular interest is
in MD and MC simulations; if anyone should have any good suggestions/
references, I would welcome them.


Thanks in advance,

Wayne Sonnen
wsonnen ^at^ eagle.weselyan.edu

1) Michiel Sprik, et al 
   "Solvent polarization and hydration of the chlorine anion"
   J. Phys. Chem. (1990), {\bf 94}, 6483-6488

2) James Cadwell, et al
   "Implementation of nonadditive intermolecular potentials by
     use of molecular dynamics: development of a water-water potential
     and water-ion cluster interactions"
     J. Am. Chem. Soc., (1990) {\112}, 9144-9147

3) Liem X. Dang, et al.
   "Ion solvation in polarizable water: molecular dynamics simulations"
   J. Am. Chem. Soc., (1991) {\bf 113}, 2481-2486.

4) Xin Gui Zhao, et al.
   "Molecular modeling of solvation Cl^{-}(D_{2}0)"
    J. Chem. Phys. (1991) {\bf 94} 5544-5558

5) Peter Ahlstrom, et al.
   "A molecular dynamics study of polarizable water"
   Mol. Phys. (1989) {\bf 68}, 563-581.

6) William L. Jorgensen, et al.
   "Comparison of simple potential functions for simulating liquid water"
   J. Chem. Phys. (1983), {\bf 79}, 926-935.

7) H. J. C. Berendsen, et al.
   "The missing term in effective pair potentials"
   J. Phys. Chem., (1987) {\bf 91}, 6269-6271.

8) G. Chafasinski, et al.
   "Ab initio study of intermolecular potential of H_{2}0 trimer"
   J. Chem. Phys., (1991) {\bf 94}, 2873-2883.

9) K. Ramnarayan, et al.
   "The effect of polarization energy on the free energy perturbation
    calculations"
   J. Chem. Phys., (1990) {\bf 92}, 7057-7067.

10) U. Niesar, et al.
    "Molecular dynamics simulations of liquid water using the NCC
     ab initio potential"
    J. Phys. Chem., (1990) {\bf 94}, 7949-7956.