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| The '''SWM4-DP''' model | | {{Stub-water}} |
| | 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]] has a [[TIP4P model of water | TIP4P]] like structure, as well as incorporating a [[Drude oscillators | Drude oscillator]]. | | of [[water]]. |
| ==Parameters==
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| [[Image:Four_site_water_model.png|center|300px]]
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| {| style="width:60%; height:100px" border="1"
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| | <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>)
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| |-
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| | 0.9572 || 104.52 || 3.1803 || 0.20568 || -1.77185 || 0.5537 || -2q(H) || 0.23808 || -q(O) || 1000
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| |}
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| ==SWM4-NDP== | | ==SWM4-NDP== |
| 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:
| | <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> |
| {| style="width:60%; height:100px" border="1"
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| |-
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| | <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>)
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| |-
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| | 0.9572 || 104.52 || 3.18395 || 0.21094 || 1.71636 || 0.55733 || -2q(H) || 0.24034 || -q(O) || 1000
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| |}
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| ==SWM6==
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| 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:
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| {| style="width:60%; height:100px" border="1"
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| | <math>r_{\mathrm {OH}}</math> (Å)|| <math>\angle</math>HOH (deg)|| <math>\angle</math>LOL (deg)|| <math>R_{ \mathrm{min, O} }</math> (Å)|| <math>\epsilon</math> (kcal/mol)|| q(O) (e) || q(H) (e) || q(M) (e)|| q(L) (e) || <math>r_{\mathrm {OM}}</math> (Å)|| <math>r_{\mathrm {OL}}</math> (Å) || q(Drude) (e) || k(Drude) (kcal/mol/Å<sup>2</sup>)
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| |-
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| | 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
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| |}
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| ==References== | | ==References== |
| <references/> | | <references/> |
| [[category: water]] | | [[category: water]] |
| [[category: models]] | | [[category: models]] |