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. Author manuscript; available in PMC: 2019 Feb 13.
Published in final edited form as: J Chem Theory Comput. 2018 Jan 9;14(2):948–958. doi: 10.1021/acs.jctc.7b00948

Table 2.

Torsional Parameters for Alkanes

Term Drude C36 Lipid FF1
Kφ N Δ Kφ N δ
CH3-CH2-CH2-CH3 0.150 1 0 0.060 2 0
0.170 2 0 0.035 5 0
0.114 3 0
0.094 4 0
0.070 5 0
CH3-CH2-CH2-CH2 0.093 1 0 0.162 2 0
0.143 2 0 0.047 3 180
0.055 4 0 0.105 4 0
0.102 5 0 0.177 5 0
CH2-CH2-CH2-CH2 0.073 1 0 0.101 2 0
0.043 2 0 0.142 3 180
0.119 3 180 0.074 4 0
0.098 4 0 0.097 5 0
0.046 5 0