Table 1.

Overall measures of model quality (in kcal/mol) for absolute hydration free energy predictions for trajectories analyzed using the GBMV2 and GBSW implicit solvent models and different parameterization schemes for the 82 CGENFF and 375 non-CGENFF compounds.

Param. scheme:	MATCH(cgenff)			ParamChem			GAFF			SwissParam
Implicit solvent model:	GBMV2	GBSW	FACTS	GBMV2	GBSW	FACTS	GBMV2	GBSW	FACTS	GBMV2	GBSW	FACTS
CGENFF
Opt γ	0.0075	0.01	0.0025	0.0075	0.01	0.0025	0.0075	0.02	0.0025	0.01	0.015	0.005
<|Error|>	0.97	0.94	1.22	0.99	0.96	1.25	0.88	0.95	1.20	1.12	0.99	1.20
<Error>	−0.10	−0.06	0.04	−0.11	−0.07	0.01	0.15	−0.04	0.30	0.32	0.10	0.17
R2	0.846	0.816	0.680	0.841	0.808	0.672	0.870	0.841	0.757	0.815	0.801	0.694
% |Error|:
<3 kcal/mol	100	99	96	100	99	96	99	98	94	93	96	94
<2 kcal/mol	90	93	85	90	93	85	90	90	82	77	84	77
<1 kcal/mol	60	62	49	57	60	49	65	61	55	55	61	62
non-CGENFF
<|Error|>	1.47	1.43	1.59	1.51	1.49	1.74	1.24	1.33	1.42	1.49	1.16	1.50
<Error>	0.31	0.23	0.29	0.03	0.01	0.08	0.35	0.07	0.52	0.24	0.05	0.00
2	0.688	0.669	0.566	0.634	0.633	0.482	0.758	0.701	0.628	0.721	0.744	0.508
% |Error|:
<3 kcal/mol	92	90	87	90	89	86	95	97	90	88	94	86
<2 kcal/mol	74	74	70	73	71	67	84	78	74	72	79	72
<1 kcal/mol	41	43	42	45	41	38	48	43	51	48	54	57