TIP4P-Ew model of water: Difference between revisions

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This [[water]] model is a  re-parameterisation of the standard [[TIP4P]] water 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/10.1063/1.2085031    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==
These parameters are taken from Ref. 1 Table I:
[[Image:Four_site_water_model.png‎|center|400px]]
 
 
{| style="width:75%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (&Aring;)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (&Aring;)|| <math>\epsilon</math> (kcal.mol<sup>-1</sup>)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (&Aring;)
|-
| 0.9572 || 104.52 ||  3.16435 || 0.162750 || 0 || 0.52422 || -2q(H) || 0.1250
|}
 
==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)]
==References==
==References==
*[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)]
<references/>
*[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)]
[[Category: Water]]
[[Category: Water]]
[[Category: Models]]
[[Category: Models]]
{{Numeric}}

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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