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.

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)

Related reading

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