A molecular simulation for calculating time-averaged properties of a molecular system. The model system is simulated by solving Newton’s equations of motion, including kinetic and potential energy terms. The energy terms can be obtained by using classical (force field) or quantum (Density Functional Theory) methods. System constraints (e.g., constant volume, temperature, pressure) usually correspond to a thermodynamic ensemble.
Cf., density functional theory, force field, Grand Canonical Monte Carlo simulation, Monte Carlo molecular simulation, quantum calculation