A classical molecular simulation approach, based on the Metropolis Monte Carlo algorithm, for calculating ensemble averages of structural properties. The model system evolves based on random moves (e.g., atom or molecular translation, system volume) that are accepted or rejected using a Boltzmann algorithm. System constraints (e.g., constant volume, temperature, pressure) usually correspond to a thermodynamic ensemble.
Cf., force field, Grand Canonical Monte Carlo simulation, molecular dynamics, quantum calculation