GPathFinder

GPathFinder is an extension built over GaudiMM core to allow the identification of ligand binding pathways at atomistic level.

User guide

• How to install
• Quick usage
• Input files
• Output files
• Reproducibility
• List of parameters
• Refinement
• How to cite this software

Tutorials

• Your first GPathFinder calculation
• Understanding the different sections of the input file
• Preparing ligand and protein files
• Analyzing GPathFinder results
• How to use your custom pool of conformations in a GPathFinder calculation

For developers

• Developers guide
• API documentation