Potential of Mean Force Calculation Using Non-Uniform Sampling Windows for Optimal Computational Efficiency

Free energy calculation in molecular simulation is an computationally expensive process. Umbrella sampling (US) is a go-to method for obtaining the potential of mean force (PMF) along a reaction coordinate. Its computational cost increases drastically as the molecular system gets more complex. For many polymeric and biomolecular systems, adequately sampling all configurational degrees of freedom is computationally prohibitive. Using the …