Molecular dynamics: An account of its evolution

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<p>This chapter focuses on how molecular dynamics evolved from its very modest beginnings to its status as an indispensable tool for the investigation of the statistical mechanics of complex chemical and biological systems. Molecular dynamics is a powerful theoretical method that is now routinely used to simulate the dynamics of complex physical and chemical systems. Its success stems from the development of a battery of algorithms and the availability of powerful computers. A great deal of modern theoretical research is based on the results of such simulations or is devoted to the development of algorithms to extend the range of such simulation methods to larger systems and, in the case of molecular dynamics, to longer times. The list of applications is very broad: it ranges from studies of the dynamics of biomolecules and chemical reaction rates in the condensed phase to studies of solids under stress. © 2005 Elsevier B.V. All rights reserved.</p>