CHAPTER 16 Molecular dynamics: an account of its evolution

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. In this chapter we recount 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 and Monte Carlo computer simulation methods are now two of the most powerful tools that are used to explore the statistical mechanics of complex condensed phase and biochemical systems. A great deal of modern theoretical research is based on the results of such simulations or is devoted to the development of algorithms t