Extending And Modifying Lammps Writing Your Own Source Code
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Extending and Modifying LAMMPS Writing Your Own Source Code
Author: Dr. Shafat Mubin
language: en
Publisher: Packt Publishing Ltd
Release Date: 2021-02-19
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 ease Key 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 Description 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. 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 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.
Understanding Molecular Simulation
Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Introduction to Scientific Programming with Python
This open access book offers an initial introduction to programming for scientific and computational applications using the Python programming language. The presentation style is compact and example-based, making it suitable for students and researchers with little or no prior experience in programming. The book uses relevant examples from mathematics and the natural sciences to present programming as a practical toolbox that can quickly enable readers to write their own programs for data processing and mathematical modeling. These tools include file reading, plotting, simple text analysis, and using NumPy for numerical computations, which are fundamental building blocks of all programs in data science and computational science. At the same time, readers are introduced to the fundamental concepts of programming, including variables, functions, loops, classes, and object-oriented programming. Accordingly, the book provides a sound basis for further computer science and programming studies.