. Author manuscript; available in PMC: 2017 Oct 30.

Published in final edited form as: J Comput Chem. 2016 Aug 21;37(28):2495–2507. doi: 10.1002/jcc.24475

Table 2.

Table listing the root-mean-square difference (RMSD) of ΔΔG_elec for each force field between the various pairs of differently minimized structures. NONMIN – protonated X-ray structures; MIN-500 – structures minimized for 500 CG steps and MIN-5000 – structures minimized for 5000 CG steps.

COMPARISON WITHIN SAME FORCE-FIELD (TRADITIONAL)
		NONMIN	MIN-500	MIN-5000
CHARMM	NONMIN	0	28.59	38.54
	MIN-500		0	12.88
	MIN-5000			0
		NONMIN	MIN-500	MIN-5000
AMBER	NONMIN	0	10.16	10.57
	MIN-500		0	2.94
	MIN-5000			0
		NONMIN	MIN-500	MIN-5000
OPLS-AA	NONMIN	0	46.62	48.21
	MIN-500		0	4.47
	MIN-5000			0

All values are in kcal/mol.