Molecular dynamics (MD) is a powerful simulation method widely used by computational chemists to study the time evolution of molecular systems. By simulating interatomic interactions, MD can provide valuable insights into conformational changes, such as molecular dissociation and isomerization, and the characterization of various reaction pathways. This information can help researchers comprehend the behavior of molecules in diverse conditions, including varying temperatures and pressures, and their interactions with other molecules, thereby predicting important physicochemical properties. Consequently, the MD technique has become an indispensable tool for computational chemists to study molecular systems in detail and enhance our knowledge of their behavior and properties.