Table 1

Potential functions and parameters of united atom force field
Non-bond Bond Angle Torsion

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ϵ (kcal/mol) σ (Å) rc (Å) kb (kcal/(mol·Å2)) r0 (Å) kθ (kcal/mol) θ0 (deg) A0 (kcal/mol) A1 (kcal/mol) A2 (kcal/mol) A3 (kcal/mol)

CHx… CHy

(x = 1, 2, 3; y = 2, 3) [25]

0.1119 4.01 12 CHx-CHy 95.89 1.54 CHx-CH2-CHy 57.6 111.6 CHx-CH2-CH2-CHy 1.73 −4.493 0.776 6.99
(x, y = 1, 2, 3) [27]
(x, y = 1, 2, 3) [27]
(x, y = 1, 2, 3) [25]
CH… CH [26] 0.0789 3.85 12 CHx-CH-CHy 62.1 109.74 CHx-CH-CH2-CHy 0.8143 1.7926 0.3891 3.6743
(x, y = 2) [26]
(x, y = 2) [28]

Wu et al.

Wu et al. Nanoscale Research Letters 2013 8:322   doi:10.1186/1556-276X-8-322

Open Data