TIP4P/2005f water model: Difference between revisions
Jump to navigation
Jump to search
Carl McBride (talk | contribs) m (Corrected typo) |
No edit summary |
||
| (One intermediate revision by one other user not shown) | |||
| Line 1: | Line 1: | ||
{{Stub-water}} | {{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> | ==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> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon/k</math> (K)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å) || 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== | ||
<references/> | <references/> | ||
;Related reading | |||
*[http://dx.doi.org/10.1063/1.4991372 Emmanuel Guillaud, Laurent Joly, Dominique de Ligny, and Samy Merabia "Assessment of elastic models in supercooled water: A molecular dynamics study with the TIP4P/2005f force field", Journal of Chemical Physics '''147''' 014504 (2017)] | |||
[[category: water]] | [[category: water]] | ||
[[category: models]] | [[category: models]] | ||
Latest revision as of 15:27, 28 November 2017
|
This article is a 'stub' about water and/or ice. It has no, or next to no, content. It is here at the moment to help form part of the structure of SklogWiki. If you add material to this article, remove the {{Stub-water}} template from this page. |
The TIP4P/2005f model is a flexible variant of the TIP4P/2005 model of water.
Parameters[edit]
The TIP4P/2005f model consists of a Lennard-Jones site for the oxygen atom, and three charge sites.
| (Å) | HOH , deg | (Å) | (K) | q(O) (e) | q(H) (e) | q(M) (e) | (Å) | Dr (kJ/mol) | (1/nm) | K() (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 |
References[edit]
- Related reading