Aimed at: Anyone interested in learning how to use the FESetup tool to automatically prepare protein and ligand files for simple molecular dynamics simulations or alchemical free energy calculations.
Requirements: Knowledge of Python, e.g. as gained from the Python for Biomolecular Modellers workshops
Abstract: This session is designed to introduce you to how to use FESetup to prepare protein and ligand files to create simulation input for simple molecular dynamics simulations. It will also address how to then use Sire SOMD to run either a standard molecular dynamics simulation or alchemical free energy simulation. The workshop will provide a quick overview of what exactly alchemical free energy calculations are.