Molecular Dynamics simulations are a crucial tool for understanding the dy- namic behaviour of molecular systems. They are often based on force calculations between particle pairs described by the Lennard-Jones potential. While the Lennard-Jones potential suffices to correctly model interactions in a broad range of applications, its fixed exponents for attractive and repulsive forces fail in specialized applications such as the accurate description of dense fluids. Here, the Mie potential as a more flexible, generalized form of the Lennard-Jones potential offers a solution. When simulating the interactions for a large number of particles, a lot of computational effort is needed. Therefore, parallelization techniques such as vectorization are essential for enhancing performance in molecular dynamics. The goal of this thesis is the implementation of force calculations based on the Mie potential in the particle simulation library AutoPas. To reduce computational cost, vectorization techniques are applied. Different implementations are introduced and analyzed. For these implementations, the influence of different exponents in the Mie potential on the performance is compared.     «

Molecular Dynamics simulations are a crucial tool for understanding the dy- namic behaviour of molecular systems. They are often based on force calculations between particle pairs described by the Lennard-Jones potential. While the Lennard-Jones potential suffices to correctly model interactions in a broad range of applications, its fixed exponents for attractive and repulsive forces fail in specialized applications such as the accurate description of dense fluids. Here, the Mie potential as a...     »