SWM4-DP model of water: Difference between revisions

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(Added a new table for the SWM4-NDP parameters.)
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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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==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]