Preface
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.
Filled with real-world examples, this book teaches you how to find your way around the LAMMPS source code and shows you, in a pragmatic and easily digestible way, how to modify the code to achieve custom simulations for your work.
This LAMMPS book provides a hands-on approach to implementing associated methodologies that will get you up and running and productive in no time. You'll begin with a short introduction to the internal mechanisms of LAMMPS and gradually transition to an overview of the source code along with a tutorial on modifying it.
You'll also learn how to identify how LAMMPS input script commands are executed within the source code and understand the architecture of the source code. You'll learn how to modify the source code to implement custom features in LAMMPS, relate source code elements to simulated quantities, and explore pair styles and computes within LAMMPS. You'll also learn how to create various custom fixes to control your simulation using pre-defined criteria.
As you advance, you'll learn about the structure, syntax, and organization of LAMMPS source code, and will be able to write your own source code extensions to LAMMPS that implement features beyond the ones available in standard downloadable versions. You'll understand how to work with custom solutions for applications on force, thermostats, and pair potentials.
By the end of this source code book, you'll have learned how to how to add your own extensions and modifications to the LAMMPS source code that can implement features that suit your simulation requirements.
