On-the-fly clustering for exascale molecular dynamics simulations.

The primary focus of Molecular Dynamics is its nature as an unbound problem characterized by specific properties. It employs a potential function that describes the interactions between particles, indicating whether they are repelling or attracting each other. When particles are in close proximity, they repel each other, while at greater distances, they exhibit attractive forces.

A key feature of this potential function is its rapid convergence towards zero. To effectively manage these interactions, Molecular Dynamics utilizes a cutoff approach, limiting the consideration of particle interactions to a defined maximum radius. This ensures that, at any given moment, only particles within a specified distance from a central particle are taken into account.