Chapter 5: Understanding Pair Styles

In this chapter, we will delve into some of the pair styles implemented in LAMMPS and analyze their source code to understand the roles performed by different sections of the code. Pair styles implement pair potentials between atoms according to the equations introduced in Chapter 1, MD Theory and Simulation Practices. In this chapter, we will look at how the mathematical operations involved are executed by pair style source code.

We will cover the following topics:

  • Reviewing the general structure of pair styles
  • Reviewing the Morse potential
  • Reviewing the table potential
  • Reviewing the DPD potential

At the end of this chapter, you will have explored the inner mechanism of several sample pair styles with ...

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