Prospects

Abstract

In this book we have presented the most important steps in the numerical simulation of molecular dynamics. It was our intention to enable the reader to develop and implement codes for the efficient solution of Newton’s equations of motion. We have used the Störmer-Verlet method for the time discretization. For the force evaluation we have discussed, in addition to the linked cell method for short-range potentials, also the SPME method and several tree algorithms for the efficient simulation of long-range Coulomb potentials. A further main theme of this book was the parallelization of the presented algorithms using MPI. This allows to treat problems with large numbers of particles on parallel computers with distributed memory. Finally, we have presented many specific applications of the molecular dynamics method from material sciences, biophysics, and astrophysics. Furthermore, we have given hints and details that will allow readers to implement the presented methods and algorithms on their own.