Editing SWM4-DP model of water
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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> (Å)|| <math>\angle</math>HOH | | <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. | | 0.9572 || 104.52 || 3.1803 || 0.210943 || -1.11466 || 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>. | |||
==SWM6== | ==SWM6== | ||
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: | 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: |