PoreReax

PoreReax is a Python package for setting up and analysing reactive molecular dynamics workflows with ReaxFF and LAMMPS.

It helps you:

• convert equilibrated .gro structures to simulation-ready LAMMPS inputs

• configure multi-stage simulation workflows through the Simulate class

• analyse generated trajectories with the Sample class and specialized samplers

• visualize sampled results using porereax.plot

Documentation

• Getting started
  • Requirements
  • Installation
  • Core concepts
  • Typical workflow
• Simulation workflow
  • Key methods
  • Generated files
  • Minimal setup
  • Additional configuration
• Analysis workflow
  • Available sampler APIs
  • Example setup
  • Execution notes
  • Setting up atoms and bonds
  • Visualise the results
• API Reference
  • porereax