Simulation

 

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.

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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.

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