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TIP4P-Ew model of water

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The TIP4P-Ew water model is a re-parameterisation of the standard TIP4P model for use with Ewald techniques [1] [2].

Parameters[edit]

These parameters are taken from Ref. 1 Table I:

Four site water model.png


r_{{{\mathrm  {OH}}}} (Å) \angle HOH , deg \sigma (Å) \epsilon (kcal.mol-1) q(O) (e) q(H) (e) q(M) (e) r_{{{\mathrm  {OM}}}} (Å)
0.9572 104.52 3.16435 0.162750 0 0.52422 -2q(H) 0.1250

Liquid-vapour equilibria[edit]

References[edit]

  1. Hans W. Horn, William C. Swope, Jed W. Pitera, Jeffry D. Madura, Thomas J. Dick, Greg L. Hura and Teresa Head-Gordon "Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew", Journal of Chemical Physics 120 pp. 9665-9678 (2004)
  2. Hans W. Horn, William C. Swope, and Jed W. Pitera "Characterization of the TIP4P-Ew water model: Vapor pressure and boiling point", Journal of Chemical Physics 123 194504 (2005)
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