Charge equilibration for molecular dynamics simulations: Difference between revisions
Jump to navigation
Jump to search
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...) |
(No difference)
|
Revision as of 15:12, 27 April 2010
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.