Examples¶
We have prepared several examples to show the use of PyRETIS. All examples are included in the source code distribution.
Complete list of examples:
- Umbrella Sampling
- Molecular dynamics examples
- TIS in a 1D potential
- RETIS in a 1D potential
- Subtrajectory moves 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
- Studying permeability with a PyRETIS simulation.
- PyVisA: Visualization and Analysis of Path Sampling results
- Post processing and visualization with PyVisA