SWM4-DP model of water: Difference between revisions

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{{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>  
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==Parameters==
==Parameters==
[[Image:Four_site_water_model.png‎|center|300px]]
[[Image:Four_site_water_model.png‎|center|300px]]
{| style="width:60%; height:100px" border="1"
{| style="width:60%; height:100px" border="1"
|-  
|-  
| <math>r_{\mathrm {OH}}</math> (&Aring;)|| <math>\angle</math>HOH , deg|| <math>\sigma</math> (&Aring;)|| <math>\epsilon</math> (kcal/mol)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (&Aring;) ||  q(Drude) (e) || k(Drude) (kcal/mol/&Aring;<sup>2</sup>)
| <math>r_{\mathrm {OH}}</math> (&Aring;)|| <math>\angle</math>HOH (deg)|| <math>\sigma</math> (&Aring;)|| <math>\epsilon</math> (kcal/mol)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (&Aring;) ||  q(Drude) (e) || k(Drude) (kcal/mol/&Aring;<sup>2</sup>)
|-  
|-  
| 0.9572 || 104.52 ||  3.1803 || 0.210943 || -1.11466 || 0.5537 || -2q(H) || 0.23808 || -q(O) || 1000  
| 0.9572 || 104.52 ||  3.1803 || 0.20568 || -1.77185 || 0.5537 || -2q(H) || 0.23808 || -q(O) || 1000  
|}
|}


==SWM4-NDP==
==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>.
The SWM4-NDP model<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> is a version that has been re-optimized for negatively charged Drude particles. The parameters are given by:
{| style="width:60%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (&Aring;)|| <math>\angle</math>HOH (deg)|| <math>\sigma</math> (&Aring;)|| <math>\epsilon</math> (kcal/mol)|| q(O) (e) || q(H) (e) || q(M) (e) || <math>r_{\mathrm {OM}}</math> (&Aring;) ||  q(Drude) (e) || k(Drude) (kcal/mol/&Aring;<sup>2</sup>)
|-
| 0.9572 || 104.52 ||  3.18395 || 0.21094 || 1.71636 || 0.55733 || -2q(H) || 0.24034 || -q(O) || 1000
|}
==SWM6==
==SWM6==
SWM6 <ref>[http://dx.doi.org/10.1063/1.4774577  Wenbo Yu, Pedro E. M. Lopes, Benoît Roux, and Alexander D. MacKerell, Jr. "Six-site polarizable model of water based on the classical Drude oscillator", Journal of Chemical Physics '''138''' 034508 (2013)]</ref>.
The SWM6 <ref>[http://dx.doi.org/10.1063/1.4774577  Wenbo Yu, Pedro E. M. Lopes, Benoît Roux, and Alexander D. MacKerell, Jr. "Six-site polarizable model of water based on the classical Drude oscillator", Journal of Chemical Physics '''138''' 034508 (2013)]</ref> model is a six-site model that adds oxygen lone-pairs (<math>L</math>) to the SWM4-NDP model. The  parameters are given by:
{| style="width:60%; height:100px" border="1"
|-
| <math>r_{\mathrm {OH}}</math> (&Aring;)|| <math>\angle</math>HOH (deg)||  <math>\angle</math>LOL (deg)|| <math>R_{ \mathrm{min, O} }</math> (&Aring;)|| <math>\epsilon</math> (kcal/mol)|| q(O) (e) || q(H) (e) || q(M) (e)|| q(L) (e) || <math>r_{\mathrm {OM}}</math> (&Aring;)|| <math>r_{\mathrm {OL}}</math> (&Aring;) ||  q(Drude) (e) || k(Drude) (kcal/mol/&Aring;<sup>2</sup>)
|-
| 0.9572 || 104.52 ||  101.098||  3.59 || 0.162 || 1.91589 || 0.53070 || -1.1334 || -0.108  || 0.247|| 0.315  || -1.62789 || 1000
|}
==References==
==References==
<references/>
<references/>
[[category: water]]
[[category: water]]
[[category: models]]
[[category: models]]

Latest revision as of 11:14, 13 January 2014

The SWM4-DP model [1] [2] of water has a TIP4P like structure, as well as incorporating a Drude oscillator.

Parameters[edit]

(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[edit]

The SWM4-NDP model[3] is a version that has been re-optimized for negatively charged Drude particles. The parameters are given by:

(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 3.18395 0.21094 1.71636 0.55733 -2q(H) 0.24034 -q(O) 1000

SWM6[edit]

The SWM6 [4] model is a six-site model that adds oxygen lone-pairs () to the SWM4-NDP model. The parameters are given by:

(Å) HOH (deg) LOL (deg) (Å) (kcal/mol) q(O) (e) q(H) (e) q(M) (e) q(L) (e) (Å) (Å) q(Drude) (e) k(Drude) (kcal/mol/Å2)
0.9572 104.52 101.098 3.59 0.162 1.91589 0.53070 -1.1334 -0.108 0.247 0.315 -1.62789 1000

References[edit]