Table 3.
Metric | Group | WT–FM | MM/PBSA | Best | |||
---|---|---|---|---|---|---|---|
GAFF (s) | GAFF | OPLS | GAFF | OPLS | |||
MAD | OAMe | 3.60 | 0.82 | 1.67 | 3.88 | 2.29 | 1.44 |
MAD | OAH | 2.05 | 1.02 | 1.20 | 2.39 | 1.48 | 1.13 |
MAD | Combined | 2.82 | 0.92 | 1.44 | 3.14 | 1.89 | 1.51 |
MADTr | OAMe | 1.11 | 0.82 | 1.51 | 3.00 | 2.46 | 0.58 |
MADTr | OAH | 0.44 | 0.52 | 0.24 | 1.75 | 1.22 | 0.44 |
MADTr | Combined | 0.94 | 0.64 | 1.31 | 2.38 | 1.77 | 0.58 |
AvErr | OAMe | 3.60 | −0.47 | 0.47 | 1.90 | −1.23 | −0.51 |
AvErr | OAH | 2.05 | −1.02 | −1.20 | 1.93 | −0.78 | 0.32 |
AvErr | Combined | 2.82 | −0.74 | −0.37 | 1.91 | −1.01 | −0.05 |
OAMe | 0.34 | 0.58 | 0.48 | 0.44 | 0.63 | 0.95 | |
OAH | 0.97 | 0.99 | 0.99 | 0.37 | 0.62 | 0.98 | |
Combined | 0.73 | 0.88 | 0.69 | 0.01 | 0.03 | 0.96 |
Two sets of results are presented for WT–FM GAFF, the difference being that the submitted results (s) were obtained in shorter simulations and using an empirical correction instead of a rigorous account of the water-restraint contribution . The last column shows the best value among all SAMPL5 submissions