misc

Miscellaneous examples and tutorials

This directory contains a few examples and tutorials on some secondary aspects of OpenPathSampling.

committors.ipynb How to use OPS for committor analysis, and to analyze the shooting points from a path sampling simulation.
alanine_dipeptide_committor A sequence of several files to perform a committor simulation and analyze it for a real system.
custom_strategy_repex_shoot_repex.ipynb How to make a custom move strategy and custom mover, and then compare measures of replica travel between two different move schemes.
move_strategies_and_schemes.ipynb Details about the MoveStrategy and MoveScheme objects.
fun_with_pathmovers.ipynb Examples with the MoveChange object returned by path movers.
tutorial_handle_nan.ipynb [Advanced] Options on handling the way an engine behaves when it returns coordinates that are not-a-number.
tutorial_movetree_visualization.ipynb Customizing the visualization of the move scheme tree.
tutorial_path_histogram.ipynb Examples of the various options of the path histogram object.
tutorial_pathtree_visualization.ipynb Customizing the visualization of the move history "tree".
tutorial_storage.ipynb Advanced storage features

Name		Name	Last commit message	Last commit date
parent directory ..
alanine_dipeptide_committor		alanine_dipeptide_committor
plumed_wrapper		plumed_wrapper
README.md		README.md
committors.ipynb		committors.ipynb
custom_strategy_repex_shoot_repex.ipynb		custom_strategy_repex_shoot_repex.ipynb
move_strategies_and_schemes.ipynb		move_strategies_and_schemes.ipynb
reactive_flux.ipynb		reactive_flux.ipynb
reference-sshooting.data		reference-sshooting.data
spring_shooting_example.ipynb		spring_shooting_example.ipynb
sshooting-example.ipynb		sshooting-example.ipynb
tutorial_handle_nan.ipynb		tutorial_handle_nan.ipynb
tutorial_movetree_visualization.ipynb		tutorial_movetree_visualization.ipynb
tutorial_path_histogram.ipynb		tutorial_path_histogram.ipynb
tutorial_pathtree_visualization.ipynb		tutorial_pathtree_visualization.ipynb
tutorial_storage.ipynb		tutorial_storage.ipynb