In table 1 it can be seen that the results across all MD packages and estimators agreed well with one another. The only case for which a statistically significant difference can be observed is the PTP1B target. Comparing NAMD3 FEP and OpenMM FEP in the PTP1B case the values of MUE, MSE and RMSD differ by 0.20(0.21), 0.25(0.19) and 0.24(0.19) kcal/mol respectively. Comparing NAMD2 FEP and OpenMM FEP, the MSE and RMSD differ by 0.24(0.20) and 0.22(0.21) kcal/mol respectively. To investigate the PTP1B result further plots are presented in figure for the FEP results in the case of PTP1B compared to experiment.