. Author manuscript; available in PMC: 2015 Nov 3.

Published in final edited form as: J Chem Theory Comput. 2014 Mar 11;10(3):1150–1163. doi: 10.1021/ct400988e

Table 2.

Lennard-Jones and FQ parameters for the SPC-FQ2 and TIP3P-FQ2 water models.

	SPC-FQ2		TIP3P-FQ2
	ΔE _Elec. (kJ/mol)	ΔE _LJ. (kJ/mol)	ΔE _Elec. (kJ/mol)	ΔE _LJ. (kJ/mol)
R_C = 4.0 Å	1.85	20.92	3.49	3.69
R_C = 7.0 Å	1.98	19.90	3.79	3.35
R_C = 10.0 Å	1.98	19.70	3.92	3.29
R_C = 13.0 Å	2.03	19.65	3.97	3.27

Average differences between the actual potential energies (electrostatic and Lennard Jones) calculated along the FQ trajectories (δt=1.0 fs) and those that would have been obtained with a fixed charge model on the same coordinates (see Table 1), obtained using increasing cut-off radii (R_C)