The book is translation of the German edition (2004; Zbl 1038.81004). It presents numerical techniques used in molecular dynamics and shows how to write a program in molecular dynamics using a parallel computer with distributed memory. The mathematical model used by the authors is the Newton’s second law applied to a great number of particles interacting by means of short-range or long-range force fields and potentials. The basic methods of study are the linked cell method, the particle mesh method, and the \(P^3M\) method and its variants. These methods allow to study a large scale of phenomena: physical, biological, chemical or material-structural.
The book contains nine chapters followed by a “Prospects” chapter and five appendices. Chapter 1 “Computer simulation – a key technology” presents the fundamentals. In chapter 2 “From Schrödinger equation to molecular dynamics” the authors derive the clasical molecular dynamics of particle system from the principles of quantum mechanics. Chapter 3 “The linked cell method for short-range potentials” presents the method and applies it to some examples. Chapter 4 “Parallelization” gives other examples of parallel implementation of the linked cell method. The content of chapter 5 “Extensions to more complex potentials and molecules” is clearly expressed in its title. In chapter 6 “Time integration method” the authors give an overview of methods for time integration. Chapters 7 and 8 entitled as “Mesh-based methods for long-range potentials” and “Tree algorithms for long-range potentials” present different methods for the computation of long-range force fields. Chapter 9 “Applications from biochemistry and biophysics” contains applications of above methods to biochemical and biophysical phenomena. Finally, in“Prospects” the authors discuss some possibilities to improve the theory in some directions.