The accelerated weight histogram method for alchemical free energy calculations

The accelerated weight histogram method is an enhanced sampling technique used to explore free energy landscapes by applying adaptive bias. general and easy extend. Herein, we show how it can be efficiently sample alchemical transformations, commonly for, e.g., solvation binding calculations. We present calculations convergence of the hydration testosterone, representing drug-like molecules. also include methane ethanol validate results. protocol use, does not require a careful choice parameters, scales well accessible resources, results converge at least as quickly when using conventional methods. One benefit that easily combined with other reaction coordinates, such intermolecular distances.