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. Author manuscript; available in PMC: 2017 Nov 9.
Published in final edited form as: Phys Chem Chem Phys. 2016 Nov 9;18(44):30261–30269. doi: 10.1039/c6cp02509a

Table 2.

Model deviation from experiment. RMS energy difference, and AUE (Average Unsigned Error) are in kcal/mol.

Method RMS Error AUE R2 Kendall τ
OSRW 1.92 1.51 0.69 0.74
BAR 2.26 1.73 0.62 0.58
OSRW(10ns) 2.22 1.73 0.73 0.75