Tutorial

This page provides examples on how to use BLUES. A Jupyter notebook is available in the examples folder on github so you can try them out yourself or you can view it on nbviewer

• Introduction to BLUES
• Background
  • Coupling MD simulations with random NCMC moves for enhanced sampling of ligand binding modes via BLUES
• YAML Configuration
  • Input/Output
  • System configuration
  • Simulation Configuration
  • Reporter Configuration
• Running a BLUES simulation
  • Selecting a move and initialize the move engine
  • Generating the Systems for openMM: ``SystemFactory``
  • Generating the OpenMM Simulations: ``SimulationFactory``
  • Run the BLUES Simulation

Let us know if you have any problems or suggestions through our issue tracker: Issue