The calculation of Gibbs free energy of solvation Δ G is commonly applied to predict the solubility of solutes in different solvents. The transition path between the thermodynamic end states of
Mean force potentials for monomeric (blue line) and tetrameric (orange line) kB1 transferring from water (2.0 nm) across the membrane surface (0.0 nm) to the COM of the membrane (−2.0 nm) are shown. E
Input files to run simulations for: "Do all roads lead to Rome? Convergence issues in umbrella sampling simulations" by Noora Aho Gerrit Groenhof and Pavel Buslaev, 2023 Nanoscience Center and Departm
