All simulations were performed with NAMD 2.14 71 using up to 96 CPUs per MD simulation on SuperMUC-NG and up to 128 CPUs on ARCHER2 as well as Theta. Some simulations were also performed on Summit using RADICAL CyberTools, 75 such that CPUs were occupied for TIES simulations concurrently with GPUs being utilised for other calculations. A typical TIES calculation (5 MD simulations each at all 13 λ states) for complex and ligand systems required around 50k and 5k core-hours on SuperMUC-NG respectively.