PyRETIS 2.5.0
  • About
  • Installing
  • Getting started
  • Input file
  • Site
      • PyRETIS License (GNU Lesser General Public License v2.1+)
      • About PyRETIS
        • The PyRETIS team
        • To cite us:
      • User Guide
        • Introduction to PyRETIS and rare event methods
        • Obtaining and installing PyRETIS
        • Getting started with PyRETIS
        • Running PyRETIS
        • Input reference for sections
        • The PyRETIS application
        • The PyRETIS analysis application
        • PyRETIS exercises
        • Introduction to the PyRETIS library
        • Creating custom order parameters
        • Creating custom engines
        • PyRETIS units
        • Running LAMMPS with PyRETIS
        • Some common PyRETIS errors
      • The PyRETIS library
        • The PyRETIS package
      • Examples
        • Umbrella Sampling
        • Molecular dynamics examples
        • TIS in a 1D potential
        • RETIS in a 1D potential
        • RETIS in a 2D potential
        • Using C or FORTRAN
        • Molecular dynamics in PyRETIS with C or FORTRAN
        • Particle Swarm Optimization
        • Transport of methane in a sI hydrate
        • Breaking a bond with RETIS
        • Dissociation of Hydrogen with CP2K
        • Breaking a bond with RETIS and LAMMPS
        • Running a PyRETIS simulation with OpenMM
        • PyVisA: Visualization and Analysis of Path Sampling results
      • Developer Guide
        • Guidelines
        • Contributing to PyRETIS
  • Page
      • PyRETIS exercises

PyRETIS exercisesΒΆ

Here, we list some exercises in which PyRETIS has been used to demonstrate some different simulation methods.

  • Molecular modelling: Introduction to RETIS
    • Introduction
    • Installing PyRETIS and running the exercise
    • Part 1 - Introduction
    • Part 2 - Improving the efficiency
    • References
  • CECAM workshop: A single particle in a 1D potential
    • Introduction and installation
    • Running the example script
    • Modifying the RETIS simulation
    • References

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