The
use of a computer to imitate the behavior of a real system,
leading to a better understanding of that system.
Molecular
simulation applies and combines methods and strategies like molecular modeling, molecular
mechanics, qm, and mesoscale
modeling to study chemical systems.
A
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.
