SWM4-DP model of water: Difference between revisions
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Carl McBride (talk | contribs) (Added parameters.) |
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{{Stub-water}} | {{Stub-water}} | ||
The '''SWM4-DP''' model | The '''SWM4-DP''' model | ||
<ref>[http://dx.doi.org/10.1063/1.1598191 Guillaume Lamoureux, Alexander D. MacKerell, Jr. and Benoît Roux "A simple polarizable model of water based on classical Drude oscillators", Journal of Chemical Physics '''119''' pp. 5185- (2003)]</ref> | <ref>[http://dx.doi.org/10.1063/1.1598191 Guillaume Lamoureux, Alexander D. MacKerell, Jr. and Benoît Roux "A simple polarizable model of water based on classical Drude oscillators", Journal of Chemical Physics '''119''' pp. 5185- (2003)]</ref> | ||
<ref>[http://dx.doi.org/10.1063/1.1589749 Guillaume Lamoureux and Benoît Roux "Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm", Journal of Chemical Physics '''119''' pp. 3025- (2003)]</ref> | <ref>[http://dx.doi.org/10.1063/1.1589749 Guillaume Lamoureux and Benoît Roux "Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm", Journal of Chemical Physics '''119''' pp. 3025- (2003)]</ref> | ||
of [[water]]. | of [[water]] has a [[TIP4P model of water | TIP4P]] like structure, as well as incorporating a [[Drude oscillators | Drude oscillator]]. | ||
==Parameters== | |||
[[Image:Four_site_water_model.png|center|300px]] | |||
{| style="width:60%; height:100px" border="1" | |||
|- | |||
| <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (Å)|| <math>\epsilon</math> (kcal/mol)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (Å) || q(Drude) (e) || k(Drude) (kcal/mol/Å<sup>2</sup>) | |||
|- | |||
| 0.9572 || 104.52 || 3.1803 || 0.20568 || -1.77185 || 0.5537 || -2q(H) || 0.23808 || -q(O) || 1000 | |||
|} | |||
==SWM4-NDP== | ==SWM4-NDP== | ||
<ref>[http://dx.doi.org/10.1016/j.cplett.2005.10.135 Guillaume Lamoureux, Edward Harder, Igor V. Vorobyov, Benoît Roux, and Alexander D. MacKerell Jr. "A polarizable model of water for molecular dynamics simulations of biomolecules", Chemical Physics Letters '''418''' pp. 245-249 (2006)]</ref> | <ref>[http://dx.doi.org/10.1016/j.cplett.2005.10.135 Guillaume Lamoureux, Edward Harder, Igor V. Vorobyov, Benoît Roux, and Alexander D. MacKerell Jr. "A polarizable model of water for molecular dynamics simulations of biomolecules", Chemical Physics Letters '''418''' pp. 245-249 (2006)]</ref> | ||
Revision as of 19:08, 5 May 2010
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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 SWM4-DP model [1] [2] of water has a TIP4P like structure, as well as incorporating a Drude oscillator.
Parameters
| (Å) | HOH , deg | (Å) | (kcal/mol) | q(O) (e) | q(H) (e) | q(M) (e) | (Å) | q(Drude) (e) | k(Drude) (kcal/mol/Å2) |
| 0.9572 | 104.52 | 3.1803 | 0.20568 | -1.77185 | 0.5537 | -2q(H) | 0.23808 | -q(O) | 1000 |
SWM4-NDP
References
- ↑ Guillaume Lamoureux, Alexander D. MacKerell, Jr. and Benoît Roux "A simple polarizable model of water based on classical Drude oscillators", Journal of Chemical Physics 119 pp. 5185- (2003)
- ↑ Guillaume Lamoureux and Benoît Roux "Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm", Journal of Chemical Physics 119 pp. 3025- (2003)
- ↑ Guillaume Lamoureux, Edward Harder, Igor V. Vorobyov, Benoît Roux, and Alexander D. MacKerell Jr. "A polarizable model of water for molecular dynamics simulations of biomolecules", Chemical Physics Letters 418 pp. 245-249 (2006)