Bond angle calculation & bond evolution during deformation using lammps

LAMMPS LAMMPS General Discussion
1

Hello everyone,
I am currently working on tensile deformation simulations using LAMMPS and had some queries of bond-related properties.

I am particularly interested in tracking:

  1. Evolution of bond angles with strain

  2. Visualization of bond length changes at specific timesteps (similar to deformation snapshots shown in the image)

I don’t see any straightforward method to do these. Any recommended tools, scripts, or workflows for this type of analysis? Any guidance or suggestions or even just a hint would be greatly appreciated.

Thank you!

Screenshot 2026-03-24 032710
Screenshot 2026-03-24 0327101068×721 147 KB

2

You can track angles with compute angle/local and bonds with compute bond/local and that data can be further processed using LAMMPS tools.

The images you are quoting are obviously post-processed with a drawing program like gimp or photoshop.

P.S.: With recent LAMMPS versions, you can overlay graphics and text to a dump image output and also place graphics objects like custom arrows into the image.
See: 10.1.2. Visualize LAMMPS snapshots — LAMMPS documentation, fix graphics/objects command — LAMMPS documentation, fix graphics/labels command — LAMMPS documentation

1 Like
3

Thank you for the guidance. These are some great sources to get started.