Understanding the complex behavior of molecular systems is fundamental to fields such as chemistry, physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial tools for studying atomic-level dynamics. This work focuses on improving the efficiency of MD simulations involving two-body and three-body interactions. Traditional two-body potentials often can not fully capture the complexity of molecular systems, making the inclusion of three-body interactions necessary. However, these interactions have a computational complexity of O ( n 3 ), compared to O ( n 2 ) for two-body interactions. High Performance Computing (HPC) offers solutions for parallelizing these calculations to reduce computational time. Additionally, using Multiple Time-Stepping methods like the r-RESPA algorithm can further enhance efficiency by integrating certain interactions at different time steps. This study investigates the feasibility of using r-RESPA to integrate three-body interactions with a larger time step than two-body interactions, aiming to reduce computational cost while maintaining accuracy. The results and methods are discussed, providing insights into potential advancements in MD simulation efficiency.     «

Understanding the complex behavior of molecular systems is fundamental to fields such as chemistry, physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial tools for studying atomic-level dynamics. This work focuses on improving the efficiency of MD simulations involving two-body and three-body interactions. Traditional two-body potentials often can not fully capture the complexity of molecular systems, making the inclusion of three-body interactions necessary. H...     »