WESTΒΆ

  • Setup
    • Defining and Calculating Progress Coordinates
    • Binning
    • Initial/Basis States
    • Target States
    • Propagators
    • Configuration File
    • Environmental Variables
    • Plugins
    • Weighted Ensemble Algorithm (Resampling)
  • Running
    • Overview
    • Setting simulation limits
    • Running a simulation
    • Managing data
    • Recovering from errors
  • Analysis
    • Gauging simulation progress and convergence

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  • Documentation overview
    • Previous: WESTPA 1.0 beta
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