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Molecular Dynamics Simulations of Nonequilibrium Phenomena and Rare Dynamical Events

  • G. Ciccotti
Chapter
Part of the NATO ASI Series book series (NSSE, volume 205)

Abstract

We introduce the formalism needed to treat nonequilibrium statistical mechanics, to study transport processes and to compute transport coefficients. In particular we discuss linear response theory and the associated Green-Kubo formulas. In the second part we show how to implement these theoretical ideas to simulate directly nonequilibrium molecular dynamics (NEMD). The specially important case of small perturbations will be presented within the framework of the subtraction technique, which permits to test the validity range of the linear response. A separate but closely related field, at least as far as simulations aspects are considered, is that offered by the calculation of the rate constants of rare, activated events. In the third part of these lectures we recall the statistical mechanical formation expressing the rate constants of rare events. We also discuss how to alter a standard molecular dynamics (MD) experiment to simulate frequently the rare events under study and to compute the rate constant (Bennett-Chandler approach).

Keywords

Molecular Dynamic Reaction Coordinate Transport Coefficient Free Energy Barrier Time Correlation Function 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media Dordrecht 1991

Authors and Affiliations

  • G. Ciccotti
    • 1
  1. 1.CECAM, bâtiment 506Université de Paris-SudOrsay, CedexFrance

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