openpathsampling / mini-tutorials

Small, topic-focused tutorials for OpenPathSampling
MIT License
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`initial_conditions_from_trajectories` tutorial #3

Open dwhswenson opened 3 years ago

dwhswenson commented 3 years ago

This is a mini-tutorial on using scheme.initial_conditions_from_trajectories. I've occasionally had questions from users who aren't aware how much input sanitization is built into this method, so they spend a bunch of effort trying to figure out how to extract the right subtrajectory of their input (often without knowing about ensemble.split). This is intended to be a friendly introduction to the basic functionality included in initial_conditions_from_trajectories.