. Author manuscript; available in PMC: 2013 Jul 10.

Published in final edited form as: J Chem Theory Comput. 2012 Jun 5;8(7):2506–2520. doi: 10.1021/ct300275s

Table 9.

Populations of the main flipped substates in the interval 50 – 100 ns of each simulation. The numbers show percentage of flipped population in all nucleotides during the whole interval. Ff99 simulation is already visibly affected by the flips which accumulate with ff99.

	ff99		bsc0		bsc0χ_OL3		bsc0χ_OL4
	α(+)/γ(t)	β(+)/γ(t)	α(+)/γ(t)	β(+)/γ(t)	α(+)/γ(t)	β(+)/γ(t)	α(+)/γ(t)	β(+)/γ(t)
Na⁺ TIP3P	13.0	11.6	0.2	2.3	0	0	1.8	2.3
K⁺ SPC/E	N/A		2.2	1.6	0	0	0.7	0.1
KCl SPC/E	N/A		0.6	8.6	1.2	2.1	0.4	1.9