Charge equilibration for molecular dynamics simulations: Difference between revisions
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Carl McBride (talk | contribs) (New page: {{stub-general}} '''Charge equilibration''' (QEq) for molecular dynamics simulations <ref>[http://dx.doi.org/10.1021/j100161a070 Anthony K. Rappe and William A. Goddard III "Charge equ...) |
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==References== | ==References== | ||
<references/> | <references/> | ||
'''Related reading''' | |||
*[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)] | |||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||
[[category: electrostatics]] | [[category: electrostatics]] | ||
Revision as of 14:36, 27 April 2010
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Charge equilibration (QEq) for molecular dynamics simulations [1] 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
Related reading