Table 3.

Error metrics [mean absolute deviation (MAD) in kcal/mol, mean absolute deviation after translation (MADTr) in kcal/mol, average signed error (AvErr) in kcal/mol, and squared correlation coefficient ($R^2$); each calculated over OAMe and OAH separately as well as combined] for the WT–FM and MM/PBSA results using the GAFF and OPLS force fields, respectively

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
$R^2$	OAMe	0.34	0.58	0.48	0.44	0.63	0.95
$R^2$	OAH	0.97	0.99	0.99	0.37	0.62	0.98
$R^2$	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 $\mathit{\Delta }{G}_{\text{emp}}$ instead of a rigorous account of the water-restraint contribution $\mathit{\Delta }{G}_{\text{restr}}$. The last column shows the best value among all SAMPL5 submissions