TIP4P-Ew model of water: Difference between revisions

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].

These parameters are taken from Ref. 1 Table I:

$r_{\mathrm {OH} }$ (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

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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/10.1063/1.2085031     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>.
@@ Line 16: / Line 16: @@
 ==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)]
-==See also==
-*[[TIP4P/2005]]
-*[[TIP4P/Ew]]
-*[[TIP4P/FQ]]
-*[[TIP4P-HB]]
-*[[TIP4P/ice]]
 ==References==
 <references/>