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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
Author Profile Icon Jichen Li
Jichen Li
Dr. Shafat Mubin Dr. Shafat Mubin
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Dr. Shafat Mubin
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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

Writing a height-dependent pair potential

In this section, we will create a pair style that represents a potential between two atoms, which decays as the height increases from a reference level, so that both the distance between the atoms and the heights of the atoms above the reference determine the potential between them.

A height-dependent potential is relevant when simulating the interaction between atoms that are adsorbed on a substrate, where forces mediated by the substrate vary with the height. As a result, along with the usual inter-molecular interactions, two adsorbed atoms on the substrate experience additional interaction by virtue of their proximity to the substrate. At a certain threshold above the substrate, the interaction decays to zero. An example of such an interaction is the McLachlan interaction (https://doi.org/10.1016/0039-6028(94)91259-9) based on repulsion between dipoles of adsorbed atoms and the substrate.

A model is established where represents the...

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