Chapter 4: Accessing Information by Variables, Arrays, and Methods
In this chapter, we will describe how to access physical quantities, such as the position, velocity, and force of an atom, which are relevant to MD simulations, using internal LAMMPS variables and methods. These methods and variables are coded into the classes (which are located in the src folder) described in the previous chapters.
We will cover the following topics:
- Accessing atom properties
- Mapping local and global atom indices
- Requesting a neighbor list
- Accessing physical constants
- Reading input parameters from the input script
By the end of this chapter, you will know how to use these handles to access essential simulation data, such as the system status and particle properties, as well as how to use the proper methods to negotiate common simulation scenarios encountered in MD.
