翻译认领处（筹）

[zhaiyusci]

似乎没有一个翻译认领的机制……
有意向的在这里接龙可否？

[Roy-Kid]

可! 您可以先把目录建起来, 后面的人直接拷贝模板接龙即可. 例如:

• 修改势函数
  您可以先直接提交markdown, 后期我会整理成manual找个地方托管

[zhaiyusci]

• Foreword - @zhaiyusci
• Contributors - @zhaiyusci
• Preface - @zhaiyusci

Section 1: Getting Started with LAMMPS

1 MD Theory and Simulation Practices

• Technical requirements
• Introducing MD theory
• Understanding the dynamics of point particles
• Performing iterative updates using the Velocity Verlet algorithm
• Understanding rotational motion
• Examining temperature and velocity distribution of particles
• Implementing MD simulation practices
• Summary
• Questions

2 LAMMPS Syntax and Source Code Hierarchy

• Technical requirements
• Introducing the LAMMPS input script structure
• Introducing the source code repository
• Reviewing the source code hierarchy
• Summary
• Further reading
• Questions

Section 2: Understanding the Source Code Structure

3 Source Code Structure and Stages of Execution

• Technical requirements
• Introducing parent and child classes
• Stages of executing the simulation
• Role of pointers class
• Parsing input script commands by input.cpp
• Summary
• Further reading
• Questions

4 Accessing Information by Variables, Arrays, and Methods

• Technical requirements
• Accessing atom properties during simulation runs
• Requesting a neighbor list
• Accessing physical constants
• Reading parameters from the input script
• Incorporating new data types
• Summary
• Questions

5 Understanding Pair Styles

• Technical requirements
• Reviewing the general structure of pair styles
• Reviewing the Morse potential
• Reviewing the table potential
• Reviewing the DPD potential 80 Questions
• Summary
• Questions

6 Understanding Computes

• Technical requirements
• Reviewing the general structure of computes
• Reviewing the compute KE class
• Reviewing the compute group/group class
• Reviewing the compute RDF class
• Reviewing the compute heat flux class
• Summary
• Questions

7 Understanding Fixes

• Technical requirements
• 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
• Summary
• Questions

8 Exploring Supporting Classes

• Technical requirements
• Discovering the Group class
• Exploring the Variable class
• Studying the Error class
• Reviewing the Memory class
• Discussing the Angle and angle/harmonic classes
• Summary
• Questions

Section 3: Modifying the Source Code

9 Modifying Pair Potentials

• Technical requirements
• Writing a harmonic potential
• Writing a height-dependent pair potential
• Writing a friction-based pair style
• Summary
• Questions

10 Modifying Force Applications

• Technical requirements
• Writing a fix to apply a 2D spring force
• Writing a fix to apply an active force
• Writing a fix to apply a custom wall force
• Writing a fix to apply a bond-boost potential
• Summary
• Questions

11 Modifying Thermostats

• Technical requirements
• Writing a fix to apply the Andersen thermostat
• Writing a fix to apply a nonlinear temperature increment
• Writing a fix to print output at evaporation
• Summary
• Questions

Appendix A Building LAMMPS with CMake

• Technical requirements
• Prerequisites for working with LAMMPS
• Building LAMMPS
• Compiling LAMMPS in Windows
• Developing LAMMPS
• Building with Make
• Further reading

Appendix B Debugging Programs

• Technical requirements
• What is debugging?
• Prerequisites
• Method 1 – Debugging with GDB
• Method 2 – Debugging with VSCode
• Insight into sbmask()
• Further reading

Appendix C Getting Familiar with MPI

• Technical requirements
• What is MPI?
• MPI message
• MPI in LAMMPS
• Example of evaluating pi
• Data exchange between owned atoms and ghost atoms

Appendix D Compatibility with Version 29Oct20

• Technical requirements
• Translating Fix Widom into the 3Mar20 version

[jtyang-chem]

• 2 LAMMPS Syntax and Source Code Hierarchy - @jtyang-chem
• Technical requirements
• Introducing the LAMMPS input script structure
• Introducing the source code repository
• Reviewing the source code hierarchy
• Summary
• Further reading
• Questions