Table 2. Results of Aqueous Phase Simulations for the Alanine Pentapeptide and Glycine Tripeptide with OPLS-AA, OPLS-AA/L, and New Parameters Employing Different Boltzmann Weighting Temperatures.

	χ2 model 1	χ2 model 2	χ2 model 3	% alpha	% beta	% PPII
Ala5
OPLS-AA	2.31 ± 0.03	2.60 ± 0.05 (1.87 ± 0.01)	2.73 ± 0.03	14.3 ± 1.0	48.0 ± 0.3	36.9 ± 0.6
OPLS-AA/L	2.35 ± 0.04	4.96 ± 0.19 (2.51 ± 0.05)	3.36 ± 0.09	29.6 ± 1.3	31.5 ± 0.6	38.0 ± 0.8
500 K	1.51 ± 0.01	2.49 ± 0.02 (1.12 ± 0.01)	1.88 ± 0.01	15.0 ± 0.8	35.5 ± 0.3	46.0 ± 0.4
1000 K	1.22 ± 0.03	2.67 ± 0.02 (0.86 ± 0.02)	1.66 ± 0.02	14.6 ± 0.5	32.1 ± 0.3	50.4 ± 0.7
2000 K (OPLS-AA/M)	1.16 ± 0.02	2.61 ± 0.02 (0.80 ± 0.02)	1.61 ± 0.01	11.7 ± 0.8	33.1 ± 0.5	53.5 ± 0.2
unweighted	3.56 ± 0.16	3.83 ± 0.07 (3.52 ± 0.20)	3.99 ± 0.18
Gly3
OPLS-AA	6.29 ± 0.04 (4.31 ± 0.03)	8.97 ± 0.02 (6.81 ± 0.02)	7.71 ± 0.03 (5.44 ± 0.03)
OPLS-AA/L	6.40 ± 0.05 (4.79 ± 0.07)	8.45 ± 0.07 (7.21 ± 0.10)	7.11 ± 0.06 (5.84 ± 0.09)
500 K	3.87 ± 0.07 (2.01 ± 0.06)	5.11 ± 0.09 (3.38 ± 0.09)	4.20 ± 0.08 (2.33 ± 0.07)
1000 K	3.31 ± 0.04 (1.50 ± 0.03)	4.32 ± 0.06 (2.69 ± 0.05)	3.52 ± 0.05 (1.75 ± 0.04)
2000 K (OPLS-AA/M)	3.11 ± 0.07 (1.37 ± 0.08)	4.02 ± 0.08 (2.48 ± 0.08)	3.28 ± 0.08 (1.58 ± 0.07)
unweighted	3.71 ± 0.03 (1.41 ± 0.01)	4.40 ± 0.02 (2.36 ± 0.01)	3.77 ± 0.02 (1.56 ± 0.01)