. Author manuscript; available in PMC: 2009 Sep 12.

Published in final edited form as: J Comput Chem. 2005 Dec;26(16):1752–1780. doi: 10.1002/jcc.20292

Table 3.

The Number of Molecules in the Training Set (#Mol) and the Average Unsigned Errors (AVE in kcal/mol) Between the Predicted and the Experimental Hydration Free Energies for PBF with the OPLS-AA (OPLS_2003) Fixed Charge Force Field, the Polarizable Force Field (PFF) and Quantum Chemical Description (QM) of the Solute.

	PBF/OPLS-AA		PBF/PFF^a		PBF/QM^b
	#Mol	AVE	#Mol	AVE	#Mol	AVE
Neutral	130	0.24	126	0.26	120	0.36
Ionic	21	0.65	21	0.83
Total	151	0.30	147	0.34	120	0.36

From ref. 13.

From ref. 77.