What is Molecular Simulation?
Molecular simulation is a computational “experiment” conducted on a molecular model.
Many configurations are generated, and averages taken to yield the “measurements.” One of two methods is used:
Molecular dynamics Monte Carlo
Integration of equations of motion Ensemble average
Deterministic Stochastic
Retains time element No element of time
Molecular simulation has the character of both theory and experiment
Applicable to molecules ranging in complexity from rare gases to polymers to metals
10 to 100,000 or more atoms are simulated