TIP4P/2005f water model: Difference between revisions

Latest revision as of 16:27, 28 November 2017

The TIP4P/2005f model is a flexible variant of the TIP4P/2005 model of water.

The TIP4P/2005f model consists of a Lennard-Jones site for the oxygen atom, and three charge sites.

$r_{\mathrm {OH} }$ (Å)	$\angle$ HOH , deg	$\sigma$ (Å)	$\epsilon /k$ (K)	q(O) (e)	q(H) (e)	q(M) (e)	$r_{\mathrm {OM} }$ (Å)	Dr (kJ/mol)	$\beta$ (1/nm)	K( $\theta$ ) (kJ/(mol rad^2))
0.9419	107.4	3.1644	93.2	0	0.5564	-2q(H)	0.1546	432.581	22.87	367.810

@@ Line 1: / Line 1: @@
 {{Stub-water}}
-The '''TIP4P/2005f''' model
+The '''TIP4P/2005f''' model is a flexible variant of the [[TIP4P/2005 model of water | TIP4P/2005]] model of [[water]].
-<ref>[http://dx.doi.org/10.1063/1.3663219 Miguel A. González and José L. F. Abascal "A flexible model for water based on TIP4P/2005", Journal of Chemical Physics '''135''' 224516 (2011)]</ref> is a flexible variant of the [[TIP4P/2005 model of water | TIP4P/2005]] model of [[water]].
+==Parameters==
+The TIP4P/2005f model consists of a [[Lennard-Jones model | Lennard-Jones site]] for the [[oxygen]] atom, and three charge sites.
+::[[Image:Four_site_water_model.png‎|400px]]
+{| style="width:65%; height:100px" border="1"
+|-
+| <math>r_{\mathrm {OH}}</math> (&Aring;)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (&Aring;)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (&Aring;) || Dr (kJ/mol) || <math>\beta</math> (1/nm) || K(<math>\theta</math>) (kJ/(mol rad^2))
+|-
+| 0.9419 || 107.4 ||  3.1644 || 93.2 || 0 || 0.5564 || -2q(H) || 0.1546 || 432.581 || 22.87 || 367.810
+|}
+*[[GROMACS files for the TIP4P/2005f model]]
+<ref>[http://dx.doi.org/10.1063/1.3663219 Miguel A. González and José L. F. Abascal "A flexible model for water based on TIP4P/2005", Journal of Chemical Physics '''135''' 224516 (2011)]</ref>
 ==References==
 <references/>