Editing Charge equilibration for molecular dynamics simulations
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'''Charge equilibration''' (QEq) for [[molecular dynamics]] simulations <ref >[http://dx.doi.org/10.1021/ja00290a017 Wilfried J. Mortier, Karin Van Genechten, Johann Gasteiger "Electronegativity equalization: application and parametrization", Journal of the American Chemical Society '''107''' pp. 829-835 (1985)]</ref> <ref | '''Charge equilibration''' (QEq) for [[molecular dynamics]] simulations <ref>[http://dx.doi.org/10.1021/ja00290a017 Wilfried J. Mortier, Karin Van Genechten, Johann Gasteiger "Electronegativity equalization: application and parametrization", Journal of the American Chemical Society '''107''' pp. 829-835 (1985)]</ref> <ref>[http://dx.doi.org/10.1021/j100161a070 Anthony K. Rappe and William A. Goddard III "Charge equilibration for molecular dynamics simulations", Journal of Physical Chemistry '''95''' pp. 3358-3363 (1991)]</ref> is a technique for calculating the distribution of charges | ||
within a (large) molecule. This distribution can change with time to match changes in the local environment. | within a (large) molecule. This distribution can change with time to match changes in the local environment. | ||
==Electronegativity and electronic hardness== | ==Electronegativity and electronic hardness== | ||
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:<math>\eta = \mathrm{IP - EA} \approx \frac{\partial^2 E}{\partial Q^2} </math> | :<math>\eta = \mathrm{IP - EA} \approx \frac{\partial^2 E}{\partial Q^2} </math> | ||
==Charge equilibration energy== | ==Charge equilibration potential energy== | ||
==Split-charge formalism== | ==Split-charge formalism== | ||
<ref>[http://dx.doi.org/10.1063/1.2346671 Razvan A. Nistor, Jeliazko G. Polihronov, Martin H. Müser, and Nicholas J. Mosey "A generalization of the charge equilibration method for nonmetallic materials", Journal of Chemical Physics '''125''' 094108 (2006)]</ref> | <ref>[http://dx.doi.org/10.1063/1.2346671 Razvan A. Nistor, Jeliazko G. Polihronov, Martin H. Müser, and Nicholas J. Mosey "A generalization of the charge equilibration method for nonmetallic materials", Journal of Chemical Physics '''125''' 094108 (2006)]</ref> | ||
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<ref>[http://dx.doi.org/10.1016/j.cplett.2007.02.065 Jiahao Chen and Todd J. Martínez "QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics", Chemical Physics Letters '''438''' pp. 315-320 (2007)]</ref> | <ref>[http://dx.doi.org/10.1016/j.cplett.2007.02.065 Jiahao Chen and Todd J. Martínez "QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics", Chemical Physics Letters '''438''' pp. 315-320 (2007)]</ref> | ||
==References== | ==References== | ||
<references/> | <references/> | ||
'''Related reading''' | |||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||
[[category: electrostatics]] | [[category: electrostatics]] |