SWM4-DP model of water
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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
| Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle r_{\mathrm {OH}}} (Å) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \angle} HOH , deg | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \sigma} (Å) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle \epsilon} (kcal/mol) | q(O) (e) | q(H) (e) | q(M) (e) | Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://wikimedia.org/api/rest_v1/":): {\displaystyle r_{\mathrm {OM}}} (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
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)