use of a computer to imitate the behavior of a real system,
leading to a better understanding of that system.
simulation applies and combines methods and strategies like molecular modeling, molecular
mechanics, qm, and mesoscale
modeling to study chemical systems.
broad collection of methods used to study and analyze the behavior and
performance of actual or theoretical systems.
Simulation provides a mechanism for predicting computationally useful
functional properties of systems,
including thermodynamic, thermochemical, spectroscopic, mechanical, and transport properties.