TIP4P-Ew model of water: Difference between revisions

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The '''TIP4P/Ew'''  [[water]] model is a  re-parameterisation of the standard [[TIP4P]]  model for use with [[Ewald sum | Ewald]] techniques
The '''TIP4P-Ew'''  [[water]] model is a  re-parameterisation of the standard [[TIP4P]]  model for use with [[Ewald sum | Ewald]] techniques
<ref>[http://dx.doi.org/10.1063/1.1683075    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)]</ref>
<ref>[http://dx.doi.org/10.1063/1.1683075    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)]</ref>
<ref>[http://dx.doi.org/10.1063/1.2085031    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)]</ref>.
<ref>[http://dx.doi.org/10.1063/1.2085031    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)]</ref>.
==Parameters==
==Parameters==
These parameters are taken from Ref. 1 Table I:
These parameters are taken from Ref. 1 Table I:
[[Image:Water_empirical1.png|center|300px]]
[[Image:Four_site_water_model.png‎|center|400px]]




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| 0.9572 || 104.52 ||  3.16435 || 0.162750 || 0 || 0.52422 || -2q(H) || 0.1250
| 0.9572 || 104.52 ||  3.16435 || 0.162750 || 0 || 0.52422 || -2q(H) || 0.1250
|}
|}
==Liquid-vapour equilibria==
==Liquid-vapour equilibria==
*[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice" Journal of Chemical Physics  '''125''' 034503 (2006)]
*[http://dx.doi.org/10.1063/1.2215612 C. Vega, J. L. F. Abascal and I. Nezbeda "Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice" Journal of Chemical Physics  '''125''' 034503 (2006)]
==See also==
*[[TIP4P/2005]]
*[[TIP4P/Ew]]
*[[TIP4P/FQ]]
*[[TIP4P-HB]]
*[[TIP4P/ice]]
==References==
==References==
<references/>
<references/>

Latest revision as of 15:49, 23 February 2010

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:


(Å) HOH , deg (Å) (kcal.mol-1) q(O) (e) q(H) (e) q(M) (e) (Å)
0.9572 104.52 3.16435 0.162750 0 0.52422 -2q(H) 0.1250

Liquid-vapour equilibria[edit]

References[edit]

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