[PDF] Molecular dynamics simulation: elementary methods J. M. Haile

…a very useful introduction…–Journal of the American Chemical Society
…entertaining, stimulating and useful…thoroughly recommended to anyone with an interest in computer simulation.–Contemporary Physics
Using molecular dynamics simulations to compute the motions of different molecules, scientists can discover why proteins fold together in a way that supports life, or how individual molecules combine to form new substances. Written especially for the novice, this book shows how molecular dynamics simulations work and how to perform them.