TIP4P-Ew model of water: Difference between revisions

Revision as of 15:21, 1 April 2008

The TIP4P/Ew water model is a re-parameterisation of the standard TIP4P model for use with Ewald techniques.

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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-{{Stub-water}}
+The '''TIP4P/Ew'''  [[water]] model is a  re-parameterisation of the standard [[TIP4P]]  model for use with [[Ewald sum | Ewald]] techniques.
-This [[water]] model is a  re-parameterisation of the standard [[TIP4P]] water model for use with [[Ewald sum | Ewald]] techniques.
+==Parameters==
+These parameters are taken from Ref. 1 Table I:
+[[Image:Water_empirical1.png|center|300px]]
+{| 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
+|}
+==See also==
+*[[TIP4P/2005]]
+*[[TIP4P/Ew]]
+*[[TIP4P/FQ]]
+*[[TIP4P-HB]]
+*[[TIP4P/ice]]
 ==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)]
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 [[Category: Water]]
 [[Category: Models]]
+{{Numeric}}