Prerequisites

The following packages are required:

simulation requirements

• openmm (simulation engine for all examples)
• openmm-plumed (Plumed plugin for openmm)
• pysages (Enhanced sampling package)
• openff-toolkit (Modeling package)
• plumed (Enhanced sampling package)

analyze requirements

• rdkit
• ase
• pandas

The following enhanced sampling examples are tested

• Well-tempered Metadynamics
• Adaptive Bias Force
• Umbrella Sampling
• Artificial Neural Network
• On-the-fly Probability Enhanced Sampling