Reference calculations using the Attach-Pull-Release (APR) method were set up and performed by M.A. and J.S. with the pAPRika 1.0.4 toolkit ( pAPRika/tree/v1.0.4), and OpenMM 7.4.2 as the simulation engine. Overall, simulations were run using 15 windows for the attach and release phases, and up to 46 umbrella sampling windows during the pull phase. The pull phase umbrella windows were spaced at 0.4 Å intervals, starting at 6 Å from the noninteracting anchor particles (called dummy atoms) and extended to a maximum distance of 24 Å. Production runs of each window in all phases (attach, pull, and release) were run up to 50 ns.