Demos and Walkthroughs

Demos

The demos can be a good starting point for getting a big-picture understanding of how the code works.

• Demo: Particle in a Potential Field 1
  • Using the test systems
  • Building a path sampling scheme
  • Running a working LibTPS code
• Demo: Particle in a Potential Field 2
  • Adding data analysis
  • Computing the committer
• demo_pefield3
  • Computing the transition states
  • Changing the path sampling algorithm (Aimless shooting)
• demo_diatomic1
  • Using LAMMPS
  • Customizing output
• demo_diatomic2
  • Building a learning module
  • Using a GUI (python)

Specific Demos

• Adding a Custom Simulation
• Adding a Custom Order Parameter
• Generalizing an Add-On

Full Walkthroughs

The examples in this section combine the parts from the examples in the previous section to show all of the modifications working at once. We give a long, thorough description of each step.

• example_pefield1
  • Setting up a TPS algorithm
  • Using the TestSystems

• example_pefield2
  • Defining a custom Order Parameter
  • Defining a custom simulation code

• Diatomic Molecule
  • Defining a custom Order Parameter
  • Using a LAMMPS simulation code