Merging Topologies for Relative Binding Free Energies ==================================================================================== | Zeke A. Piskulich\ :sup:`1`, Patricio Barletta\ :sup:`1`, Ryan Snyder\ :sup:`1`, and Darrin M. York\ :sup:`1` | :sup:`1`\ Laboratory for Biomolecular Simulation Research, Institute | for Quantitative Biomedicine and Department of Chemistry and Chemical | Biology, Rutgers University, Piscataway, NJ 08854, USA Learning objectives ------------------- .. start-learning-objectives - Learn how to merge topologies for Relative Binding Free Energy simulations .. end-learning-objectives Activity -------- .. start-tutorial Merging Topologies ~~~~~~~~~~~~~~~~~~ One of the most challenging stages for setting up an RBFE calculation by hand is to generate merged topologies for each endstate. Though at a particular end-state one ligand is fully turned off, both ligands must be present so that they can share a common core. .. end-tutorial