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
      • Compressor
      • Visualization
    • Developer Guide
      • Guidelines
      • Contributing to PyRETIS
  • Page
    • PyRETIS exercises

PyRETIS exercises¶

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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