QTPIE: A new charge model for arbitrary geometries and systems
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1) QTPIE is a new charge model that accounts for polarization effects in molecular dynamics simulations through charge transfer and polarization-dependent interactions. 2) When implemented in the TIP3P water model (TIP3P/QTPIE), it correctly describes the dissociation of water molecules and predicts dipole moments in water chains better than previous charge equilibration methods. 3) However, TIP3P/QTPIE does not accurately capture polarizability, as it does not include out-of-plane polarizability and underestimates in-plane components.
![Polarization effects are important in classical molecular dynamics ,[object Object],[object Object],1 Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 91 , 1987 , 6269-71. 2 Stuart, S. J.; Berne, B. J. J. Phys. Chem. 100 , 1996 , 11934 -11943. OPLS/AA Non-polarizable force field TIP4P/FQ Polarizable force field](data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7)
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QTPIE: A new charge model for arbitrary geometries and systems
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- 16. Mean dipole moment per water planar
- 17. Mean dipole moment per water twisted
- 21. Out-of-plane polarizability per water planar
- 22. Out-of-plane polarizability per water twisted
- 23. In-plane polarizability per water planar
- 24. In-plane polarizability per water twisted
- 25. Dipole-axis polarizability per water planar
- 26. Dipole-axis polarizability per water twisted