Download Extending and Modifying LAMMPS Writing Your Own Source Code
Extending and Modifying LAMMPS Writing Your Own Source Code: A pragmatic guide to extending LAMMPS as per custom simulation requirements book pdf download. LAMMPS is one of the most widely used tools for running simulations for research in molecular dynamics. While the tool itself is fairly easy to use, more often than not you’ll need to customize it to meet your specific simulation requirements.
Extending and Modifying LAMMPS bridges this learning gap and helps you achieve this by writing custom code to add new features to LAMMPS source code. Written by ardent supporters of LAMMPS, this practical guide will enable you to extend the capabilities of LAMMPS with the help of step-by-step explanations of essential concepts, practical examples, and self-assessment questions.
- Identify how LAMMPS input script commands are parsed within the source code
- Understand the architecture of the source code
- Relate source code elements to simulated quantities
- Learn how stored quantities are accessed within the source code
- Explore the mechanisms controlling pair styles, computes, and fixes
- Modify the source code to implement custom features in LAMMP
Who this book is for
This book is for students, faculty members, and researchers who are currently using LAMMPS or considering switching to LAMMPS, have a basic knowledge of how to use LAMMPS, and are looking to extend LAMMPS source code for research purposes. This book is not a tutorial on using LAMMPS or writing LAMMPS scripts, and it is assumed that the reader is comfortable with the basic LAMMPS syntax. The book is geared toward users with little to no experience in source code editing. Familiarity with C++ programming is helpful but not necessary.
Table of Contents
- MD Theory and Simulation Practices
- LAMMPS Syntax and Source Code Repository
- Source Code Structure and Stages of Execution
- Accessing Information by Variables, Arrays, and Methods
- Understanding Pair Styles
- Understanding Computes
- Understanding Fixes
- Exploring Supporting Classes
- Modifying Pair Potentials
- Modifying Force Applications
- Modifying Thermostats
- Author (s): Dr. Shafat Mubin, Jichen Li, Dr. Steven Plimpton
- Year of publication: 2021
- Publisher: Packt Publishing
- Language: English
- ISBN: 1800562268, 9781800562264
- Number of pages: 394 pages
- Book format: PDF
- File size: 13 MB
