SWM4-DP model of water: Difference between revisions
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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>) | | <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 | ||
|} | |} | ||
Revision as of 02:14, 13 January 2014
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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 | 0.210943 | -1.11466 | 0.5537 | -2q(H) | 0.23808 | -q(O) | 1000 |
SWM4-NDP
SWM4-NDP [3].
SWM6
SWM6 [4].
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)
- ↑ 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)