Understanding Molecular Simulation: From Algorithms to Applications

by Daan Frenkel, Berend Smit, B. Smit

Book Overview

Understanding Molecular Simulation: From Algorithms to Applications, Third Edition explains the physics behind the "recipes" of molecular simulation for materials science. Since the book's first edition, the simulation world has changed significantly, and current techniques have matured, with new ones appearing. Sections focus on transition path sampling and diffusive barrier crossing to simulate rare events, dissipative particle dynamic...

• Format: Paperback
• Language: English
• ISBN: 0323902928
• ISBN13: 9780323902922
• Release Date: August 2023
• Publisher: Academic Press
• Length: 679 Pages
• Weight: 2.60 lbs.
• Dimensions: 1.4" x 6.0" x 9.1"

Customer Reviews

classical on molecular simulation

When I have any question about simulations, this book is my first choice and it usually doesn't disappoint me. Best part of this book is crystal theory and algorithm. I know how to run a simulation, how to choose a parameter WITH CONFIDENCE after reading it. However, codes in it are not always helpful, I usually need to implement in my own way. In brief, this book is very good on basic principle and algorithm of molecular simulations, but not how to write a piece of code.

Excellent text for beginners in simulation

Its an excellent book for those who are just beginners in MC & MD simulations. everything is very clearly explained with lot of examples and some related unsolved problems. the text explores this topic indetails with advanced chapters in later sections. Good for anybody int hsi field be it in materials science, physics or related fields.

Perfect for New Grad Students

This book is how I bootstrapped my way into being a molecular simulationist. Anyone who can program in some language can get started writing simple routines for the basic MD and MC simulations.I do Monte Carlo simulations at Princeton, and found this book to be the most helpful available for getting my research started. It is my most common reference, and is used extensively in writing background information for various research documents.However, after you have written your first few codes, you will pass the level of this book and need to move on. I use it less now than I did my first year.Every student in my group (Panagiotopoulos) has this book I think. And like me, they started with it, but moved on.

An excellent introduction

This book is an excellent introduction to the field of molecular dynamics simulation. It is easy to follow for a scientist entering the field and at the same time contains overview of most critical topics in MD simulation. The book's major goal is to describe how to simulate liquids, however it also mentions briefly the methods for gas and liquid simulations. List of references for further readings is very useful and complete.

A great book for begginers.

This book covers many interesting topics in molecular simulation, both Monte Carlo and M.D. It focuses on understanding the main ideas rather than giving long codes. It's a good place to start, but it also covers some ideas not found in many other books. When I try to extend my molecular dynamics program I always check what Frenkel and Smit have to say about it.