Molecular dynamics simulations are a valuable computational tool used to study the behavior of complex molecular systems. Due to the large number of particles involved in real-world simulations, significant computational effort is required. Therefore, applying efficient parallelization techniques, such as vectorization, is crucial to perform large-scale simulations within a reasonable time frame. This thesis aims to demonstrate the impact of vectorization by presenting a vectorized implementation for calculating Lennard-Jones forces between particles with multiple interaction sites. Various vectorization techniques are explored, and extensive analysis is conducted to highlight the potential benefits of vectorization in molecular dynamics simulations.     «

Molecular dynamics simulations are a valuable computational tool used to study the behavior of complex molecular systems. Due to the large number of particles involved in real-world simulations, significant computational effort is required. Therefore, applying efficient parallelization techniques, such as vectorization, is crucial to perform large-scale simulations within a reasonable time frame. This thesis aims to demonstrate the impact of vectorization by presenting a vectorized implementatio...     »