The Art of Molecular Dynamics Simulation [Hardcover]

This book, first published in 2004, is an updated edition of successful book on molecular dynamics simulation.The book describes computer simulation techniques used in modeling matter at the atomistic level. An extensive series of detailed case studies are used to introduce the reader to methods suitable for dealing with a variety of problems, all connected with the way the molecular interactions and motions determine the properties of matter as observed in the real world. The methods are widely used in studying phenomena involving everything from the simplest of liquids to highly complex molecules such as proteins.The book describes computer simulation techniques used in modeling matter at the atomistic level. An extensive series of detailed case studies are used to introduce the reader to methods suitable for dealing with a variety of problems, all connected with the way the molecular interactions and motions determine the properties of matter as observed in the real world. The methods are widely used in studying phenomena involving everything from the simplest of liquids to highly complex molecules such as proteins.In this Second Edition an extensive series of detailed case studies introduces the reader to solutions to a variety of problems connected with the way molecular interactions and motions determine the properties of matter. The methods are widely used in studying phenomena involving everything from the simplest of liquids to highly complex molecules such as proteins. In addition to a significant amount of new material, this edition features completely rewritten software. First Edition Hb (1996): 0-521-44561-2 First Edition Pb (1996): 0-521-59942-31. Introduction; 2. Basic molecular dynamics; 3. Simulating simple systems; 4. Equilibrium properties of simple fluids; 5. Dynamical properties of simple fluids; 6. Alternative ensembles; 7. Nonequilibrium dynamics; 8. Rigid molecules; 9. Flexible molecules; 10. Geometrically constrained molecules; 11. Internló›