Molecular dynamics simulation is a computational technique used to study the behavior of atoms and molecules in motion. It is a powerful tool that allows researchers to investigate the dynamics of complex systems at the atomic level, providing insights into the physical and chemical properties of materials. By simulating the interactions between individual atoms and molecules over time, molecular dynamics simulations can provide a detailed understanding of how materials behave under different conditions, such as temperature, pressure, and external forces. This technique has been widely used in fields such as chemistry, physics, materials science, and biophysics to study a wide range of phenomena, from protein folding to chemical reactions and material properties. With the rapid advancement of computer technology in recent years, molecular dynamics simulations have become increasingly sophisticated and accurate, enabling researchers to explore new frontiers in science and engineering.