Understand the LAMMPS source code and modify it to meet your research needs, and run simulations for bespoke applications involving forces, thermostats, pair potentials and more with easeKey FeaturesUnderstand the structure of the LAMMPS source codeImplement custom features in the LAMMPS source code
to meet your research needsRun example simulations involving forces, thermostats, and pair potentials based on implemented featuresBook DescriptionLAMMPS 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. 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. As you advance, you'll understand the structure, syntax, and organization of LAMMPS source code, and
be able to write your own source code extensions to LAMMPS that implement features beyond the ones available in standard downloadable versions. By the end of this book, you'll have learned how to add your own extensions and modifications to the LAMMPS source code that can implement features that
suit your simulation requirements.What you will learnIdentify how LAMMPS input script commands are parsed within the source codeUnderstand the architecture of the source codeRelate source code elements to simulated quantitiesLearn how stored quantities are accessed within the source codeExplore the
mechanisms controlling pair styles, computes, and fixesModify the source code to implement custom features in LAMMPSWho this book is forThis 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.
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