Table 1 Optimized LJ parameters for various LJ typing models. ε: kcal mol−1, r1/2: Å. See the text for details.

From: Data-driven analysis of the number of Lennard–Jones types needed in a force field

 

HCON

HCO3N

H2CON

H2CO3N

H2CO3Nreopt

SMIRKS

ε

r1/2

ε

r1/2

ε

r1/2

ε

r1/2

ε

r1/2

Hydrogen

[#1:1]-[#6X4]

0.017

1.27

0.034

1.42

0.014

1.39

0.023

1.42

0.030

1.42

[#1:1]-[#6X3]

0.017

1.27

0.034

1.42

0.014

1.39

0.023

1.42

0.030

1.42

[#1:1]-[#7]

0.017

1.27

0.034

1.42

0.015

0.69

0.007

0.88

0.031

1.44

[#1:1]-[#8]

0.017

1.27

0.034

1.42

0.015

0.69

0.007

0.88

0.031

1.44

Carbon

[#6:1]

0.074

2.11

0.077

1.84

0.081

2.06

0.078

1.96

0.078

1.87

[#6X4:1]

0.074

2.11

0.077

1.84

0.081

2.06

0.078

1.96

0.078

1.87

[#6X2:1]

0.074

2.11

0.077

1.84

0.081

2.06

0.078

1.96

0.078

1.87

Nitrogen

[#7X3:1]

0.194

1.47

0.231

1.79

0.177

1.80

0.210

1.83

0.245

1.78

[#7:1]

0.194

1.47

0.231

1.79

0.177

1.80

0.210

1.83

0.245

1.78

Oxygen

[#8:1]

0.220

1.11

0.137

1.73

0.205

1.61

0.197

1.71

0.100

1.65

[#8X2H1 + 0:1]

0.220

1.11

0.494

1.89

0.205

1.61

0.218

1.60

0.533

1.87

[#8X2H0 + 0:1]

0.220

1.11

0.087

1.82

0.205

1.61

0.151

1.59

0.096

1.82

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