To better compare the performance of NCMC and standard MC move proposals (as discussed in Results 3.2.3), we chose the bulky lysozyme ligand 3-iodotoluene and compared the efficiency of running a large number of standard MC move proposals with the efficiency of running many NCMC move proposals. Because our BLUES tool is not designed for efficient MC performance (since it has additional overhead to facilitate relaxation with NCMC) we did this test outside of BLUES, instead running standard MD simulations and then selecting snapshots from these to compare acceptance of MC and NCMC move proposals. Thus this test is not a benchmark of NCMC against MC, but an assessment of the performance of NCMC and MC move proposals starting from the same ensemble of MD snapshots.