ABSTRACT
As the molecules and interactions between them are explicitly modeled in the “molecular simulations,” they may be viewed as experiments in their own right. Unlike real experiments, however, they allow study of phenomena at a level of control and detail that is virtually unprecedented in even laboratory. There are three broad classes of classical molecular simulation methods. The first, most basic of these is molecular mechanics, which is largely restricted to identifying system configurations located at local or global minima of the potential energy or quasi-free energy hypersurface. Molecular Monte Carlo simulation constitutes the second broad class of molecular simulation methods. The third broad class of molecular simulation methods are molecular dynamics. As this group of methods can be used to study nonequilibrium processes such as, for example, momentum transfer in addition to equilibrium and structural phenomena.
