February 2021
Intermediate to advanced
394 pages
8h 22m
English
Content preview from Extending and Modifying LAMMPS Writing Your Own Source Code
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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 ...
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