Addressing the need of chemistry, biology and engineering students to understand and perform their own molecular simulations, the author introduces the fundamentals of molecular modeling for a broad, practice–oriented audience and presents versatile practical applications.

The book presents a thorough overview of the underlying concepts. Starting out with Newton′s equations, it moves on to force–field methods for modelling potential energy surfaces. The author gives an account of probability concepts and subsequently introduces statistical and quantum mechanics. In addition to...