Free Energy Calculation with Non-Uniform Windows for Improved Computational Efficiency: A Proof of Concept

Umbrella sampling combined with WHAM (weighted histogram analysis method) is widely used for computing free energy profiles along specified reaction coordinates. Success of the approach relies on the adequate sampling in each sampling window. For larger molecules with long relaxation times, it becomes costly to achieve this criterion. Using oligomer adsorption on a crystalline cellulose surface as a case study, we show that the actual sampling …