Understanding Molecular Simulation

From Algorithms to Applications

3rd Edition

Daan Frenkel, Berend Smit
Elsevier
679 pages
ISBN: 9780323902922
August 2023

This book explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. No prior knowledge of computer simulation is assumed.