Charge equilibration for molecular dynamics simulations

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Charge equilibration (QEq) for molecular dynamics simulations [1] [2] 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.

Split-charge formalism

[3]

References

  1. ↑ Wilfried J. Mortier, Karin Van Genechten, Johann Gasteiger "Electronegativity equalization: application and parametrization", Journal of the American Chemical Society 107 pp. 829-835 (1985)
  2. ↑ Anthony K. Rappe and William A. Goddard III "Charge equilibration for molecular dynamics simulations", Journal of Physical Chemistry 95 pp. 3358-3363 (1991)
  3. ↑ 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)

Related reading

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