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Extending and Modifying LAMMPS Writing Your Own Source Code

You're reading from   Extending and Modifying LAMMPS Writing Your Own Source Code A pragmatic guide to extending LAMMPS as per custom simulation requirements

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Product type Paperback
Published in Feb 2021
Publisher Packt
ISBN-13 9781800562264
Length 394 pages
Edition 1st Edition
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Authors (2):
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Jichen Li Jichen Li
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Jichen Li
Dr. Shafat Mubin Dr. Shafat Mubin
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Dr. Shafat Mubin
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Toc

Table of Contents (21) Chapters Close

Preface 1. Section 1: Getting Started with LAMMPS
2. Chapter 1: MD Theory and Simulation Practices FREE CHAPTER 3. Chapter 2: LAMMPS Syntax and Source Code Hierarchy 4. Section 2: Understanding the Source Code Structure
5. Chapter 3: Source Code Structure and Stages of Execution 6. Chapter 4: Accessing Information by Variables, Arrays, and Methods 7. Chapter 5: Understanding Pair Styles 8. Chapter 6: Understanding Computes 9. Chapter 7: Understanding Fixes 10. Chapter 8: Exploring Supporting Classes 11. Section 3: Modifying the Source Code
12. Chapter 9: Modifying Pair Potentials 13. Chapter 10: Modifying Force Applications 14. Chapter 11: Modifying Thermostats 15. Assessments 16. Other Books You May Enjoy Appendix A: Building LAMMPS with CMake 1. Appendix B: Debugging Programs 2. Appendix C: Getting Familiar with MPI 3. Appendix D: Compatibility with Version 29Oct20

Chapter 7: Understanding Fixes

In this chapter, we will inspect the selected fixes to elucidate the source code behind the operations performed by these fixes. Fixes control a large number of simulation properties during the execution of a simulation, facilitating physical factors to be incorporated into the simulation. An understanding of how fixes accomplish what we mentioned in earlier chapters allows you to modify the physics of a simulation and add timestep-dependent attributes to it.

We will cover the following topics in this chapter:

  • Exploring the general structure of fixes
  • Reviewing the Fix AddForce class
  • Studying the Fix NVE class
  • Studying the Fix NH class
  • Studying the Fix Print class
  • Reviewing the Fix Orient/FCC class
  • Analyzing the Fix Wall and Fix Wall/LJ126 classes
  • Exploring the Fix Rigid class

By the end of this chapter, you will have learned how to read the code governing fixes. This will help you exercise more customized...

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