Charge equilibration for molecular dynamics simulations: Difference between revisions

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'''Charge equilibration''' (QEq) for [[molecular dynamics]] simulations <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
'''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.
==References==
==References==

Revision as of 15:48, 27 April 2010

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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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