# LAMMPS Input File (License CC BY 4.0)

# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer

# The DOI will be added upon publication

# Find more on GitHub: https://github.com/lammpstutorials

# chain_plus_styrene_reacted

46 atoms

48 bonds

81 angles

121 dihedrals

19 impropers

Coords

1 24.130699158 1.043900013 -1.309299946

2 25.062700272 1.582900047 -1.309299946

3 22.900699615 1.753900051 -1.309299946

4 22.900699615 3.253900051 -1.309299946

5 21.670700073 1.043900013 -1.309299946

6 20.738700867 1.582900047 -1.309299946

7 21.670700073 -0.376100004 -1.309299946

8 20.738700867 -0.915099978 -1.309299946

9 22.900699615 -1.086099982 -1.309299946

10 22.900699615 -2.163100004 -1.309299946

11 24.130699158 -0.376100004 -1.309299946

12 25.062700272 -0.915099978 -1.309299946

13 23.766700745 3.658900023 -0.952300012

14 21.622699738 3.802900076 -1.871299982

15 21.672700882 4.544899940 -1.970299959

16 20.979700088 2.979899883 -2.165299892

17 13.465800285 0.682500005 -1.658900022

18 14.397800446 1.221500039 -1.658900022

19 12.235799789 1.392500043 -1.658900022

20 12.235799789 2.892499924 -1.658900022

21 11.005800247 0.682500005 -1.658900022

22 10.073800087 1.221500039 -1.658900022

23 11.005800247 -0.737500012 -1.658900022

24 10.073800087 -1.276499987 -1.658900022

25 12.235799789 -1.447499990 -1.658900022

26 12.235799789 -2.524499893 -1.658900022

27 13.465800285 -0.737500012 -1.658900022

28 14.397800446 -1.276499987 -1.658900022

29 13.101799965 3.297499895 -1.301900029

30 10.957799911 3.441499949 -2.220900059

31 18.663499832 0.855499983 -1.372099996

32 19.595500946 1.394500017 -1.372099996

33 17.433500290 1.565500021 -1.372099996

34 17.433500290 3.065500021 -1.372099996

35 16.203500748 0.855499983 -1.372099996

36 15.271499634 1.394500017 -1.372099996

37 16.203500748 -0.564499974 -1.372099996

38 15.271499634 -1.103500009 -1.372099996

39 17.433500290 -1.274500012 -1.372099996

40 17.433500290 -2.351500034 -1.372099996

41 18.663499832 -0.564499974 -1.372099996

42 19.595500946 -1.103500009 -1.372099996

43 18.299499512 3.470499992 -1.015100002

44 16.155500412 3.614500046 -1.934100032

45 16.205499649 4.356500149 -2.033099890

46 15.512499809 2.791500092 -2.228100061

Types

1 cp

2 hc

3 cp

4 c1

5 cp

6 hc

7 cp

8 hc

9 cp

10 hc

11 cp

12 hc

13 hc

14 c2

15 hc

16 hc

17 cp

18 hc

19 cp

20 c1

21 cp

22 hc

23 cp

24 hc

25 cp

26 hc

27 cp

28 hc

29 hc

30 c2

31 cp

32 hc

33 cp

34 c1

35 cp

36 hc

37 cp

38 hc

39 cp

40 hc

41 cp

42 hc

43 hc

44 c2

45 hc

46 hc

Charges

1 -0.129000

2 0.123700

3 0.026600

4 -0.018200

5 -0.129000

6 0.123700

7 -0.173400

8 0.140300

9 -0.113400

10 0.128800

11 -0.173400

12 0.140300

13 0.051800

14 -0.069600

15 0.035400

16 0.035400

17 -0.129000

18 0.123700

19 0.026600

20 -0.018200

21 -0.129000

22 0.123700

23 -0.173400

24 0.140300

25 -0.113400

26 0.128800

27 -0.173400

28 0.140300

29 0.051800

30 -0.069600

31 -0.129000

32 0.123700

33 0.026600

34 -0.018200

35 -0.129000

36 0.123700

37 -0.173400

38 0.140300

39 -0.113400

40 0.128800

41 -0.173400

42 0.140300

43 0.051800

44 -0.069600

45 0.035400

46 0.035400

Molecules

1 1

2 1

3 1

4 1

5 1

6 1

7 1

8 1

9 1

10 1

11 1

12 1

13 1

14 1

15 1

16 1

17 1

18 1

19 1

20 1

21 1

22 1

23 1

24 1

25 1

26 1

27 1

28 1

29 1

30 1

31 1

32 1

33 1

34 1

35 1

36 1

37 1

38 1

39 1

40 1

41 1

42 1

43 1

44 1

45 1

46 1

Bonds

1 cp-hc 1 2

2 cp-cp 1 3

3 cp-cp 1 11

4 cp-c1 3 4

5 cp-cp 3 5

6 hc-c1 13 4

7 c1-c2 4 14

8 cp-hc 5 6

9 cp-cp 5 7

10 cp-hc 7 8

11 cp-cp 7 9

12 cp-hc 9 10

13 cp-cp 9 11

14 cp-hc 11 12

15 hc-c2 15 14

16 hc-c2 16 14

17 c1-c2 34 14

18 cp-hc 17 18

19 cp-cp 17 19

20 cp-cp 17 27

21 cp-c1 19 20

22 cp-cp 19 21

23 hc-c1 29 20

24 c1-c2 20 30

25 c1-c2 20 44

26 cp-hc 21 22

27 cp-cp 21 23

28 cp-hc 23 24

29 cp-cp 23 25

30 cp-hc 25 26

31 cp-cp 25 27

32 cp-hc 27 28

33 cp-hc 31 32

34 cp-cp 31 33

35 cp-cp 31 41

36 cp-c1 33 34

37 cp-cp 33 35

38 hc-c1 43 34

39 c1-c2 34 44

40 cp-hc 35 36

41 cp-cp 35 37

42 cp-hc 37 38

43 cp-cp 37 39

44 cp-hc 39 40

45 cp-cp 39 41

46 cp-hc 41 42

47 hc-c2 45 44

48 hc-c2 46 44

Angles

1 cp-cp-hc 3 1 2

2 cp-cp-hc 11 1 2

3 cp-cp-cp 3 1 11

4 cp-cp-c1 1 3 4

5 cp-cp-cp 1 3 5

6 cp-cp-c1 5 3 4

7 cp-c1-hc 3 4 13

8 cp-c1-c2 3 4 14

9 hc-c1-c2 13 4 14

10 cp-cp-hc 3 5 6

11 cp-cp-cp 3 5 7

12 cp-cp-hc 7 5 6

13 cp-cp-hc 5 7 8

14 cp-cp-cp 5 7 9

15 cp-cp-hc 9 7 8

16 cp-cp-hc 7 9 10

17 cp-cp-cp 7 9 11

18 cp-cp-hc 11 9 10

19 cp-cp-cp 1 11 9

20 cp-cp-hc 1 11 12

21 cp-cp-hc 9 11 12

22 hc-c2-c1 15 14 4

23 hc-c2-c1 16 14 4

24 c1-c2-c1 4 14 34

25 hc-c2-hc 15 14 16

26 hc-c2-c1 15 14 34

27 hc-c2-c1 16 14 34

28 cp-cp-hc 19 17 18

29 cp-cp-hc 27 17 18

30 cp-cp-cp 19 17 27

31 cp-cp-c1 17 19 20

32 cp-cp-cp 17 19 21

33 cp-cp-c1 21 19 20

34 cp-c1-hc 19 20 29

35 cp-c1-c2 19 20 30

36 cp-c1-c2 19 20 44

37 hc-c1-c2 29 20 30

38 hc-c1-c2 29 20 44

39 c2-c1-c2 30 20 44

40 cp-cp-hc 19 21 22

41 cp-cp-cp 19 21 23

42 cp-cp-hc 23 21 22

43 cp-cp-hc 21 23 24

44 cp-cp-cp 21 23 25

45 cp-cp-hc 25 23 24

46 cp-cp-hc 23 25 26

47 cp-cp-cp 23 25 27

48 cp-cp-hc 27 25 26

49 cp-cp-cp 17 27 25

50 cp-cp-hc 17 27 28

51 cp-cp-hc 25 27 28

52 cp-cp-hc 33 31 32

53 cp-cp-hc 41 31 32

54 cp-cp-cp 33 31 41

55 cp-cp-c1 31 33 34

56 cp-cp-cp 31 33 35

57 cp-cp-c1 35 33 34

58 cp-c1-c2 33 34 14

59 hc-c1-c2 43 34 14

60 c2-c1-c2 14 34 44

61 cp-c1-hc 33 34 43

62 cp-c1-c2 33 34 44

63 hc-c1-c2 43 34 44

64 cp-cp-hc 33 35 36

65 cp-cp-cp 33 35 37

66 cp-cp-hc 37 35 36

67 cp-cp-hc 35 37 38

68 cp-cp-cp 35 37 39

69 cp-cp-hc 39 37 38

70 cp-cp-hc 37 39 40

71 cp-cp-cp 37 39 41

72 cp-cp-hc 41 39 40

73 cp-cp-cp 31 41 39

74 cp-cp-hc 31 41 42

75 cp-cp-hc 39 41 42

76 c1-c2-c1 20 44 34

77 hc-c2-c1 45 44 20

78 hc-c2-c1 46 44 20

79 hc-c2-c1 45 44 34

80 hc-c2-c1 46 44 34

81 hc-c2-hc 45 44 46

Dihedrals

1 hc-cp-cp-c1 2 1 3 4

2 cp-cp-cp-hc 5 3 1 2

3 cp-cp-cp-c1 11 1 3 4

4 cp-cp-cp-cp 11 1 3 5

5 cp-cp-cp-hc 9 11 1 2

6 hc-cp-cp-hc 2 1 11 12

7 cp-cp-cp-cp 3 1 11 9

8 cp-cp-cp-hc 3 1 11 12

9 cp-cp-c1-hc 1 3 4 13

10 cp-cp-c1-c2 1 3 4 14

11 cp-cp-c1-hc 5 3 4 13

12 cp-cp-c1-c2 5 3 4 14

13 cp-cp-cp-hc 1 3 5 6

14 cp-cp-cp-cp 1 3 5 7

15 hc-cp-cp-c1 6 5 3 4

16 cp-cp-cp-c1 7 5 3 4

17 cp-c1-c2-hc 3 4 14 15

18 cp-c1-c2-hc 3 4 14 16

19 cp-c1-c2-c1 3 4 14 34

20 hc-c1-c2-hc 13 4 14 15

21 hc-c1-c2-hc 13 4 14 16

22 hc-c1-c2-c1 13 4 14 34

23 cp-cp-cp-hc 3 5 7 8

24 cp-cp-cp-cp 3 5 7 9

25 hc-cp-cp-hc 6 5 7 8

26 cp-cp-cp-hc 9 7 5 6

27 cp-cp-cp-hc 5 7 9 10

28 cp-cp-cp-cp 5 7 9 11

29 hc-cp-cp-hc 8 7 9 10

30 cp-cp-cp-hc 11 9 7 8

31 cp-cp-cp-cp 7 9 11 1

32 cp-cp-cp-hc 7 9 11 12

33 cp-cp-cp-hc 1 11 9 10

34 hc-cp-cp-hc 10 9 11 12

35 cp-c1-c2-c1 33 34 14 4

36 hc-c1-c2-c1 43 34 14 4

37 c2-c1-c2-c1 44 34 14 4

38 cp-c1-c2-hc 33 34 14 15

39 hc-c1-c2-hc 43 34 14 15

40 c2-c1-c2-hc 44 34 14 15

41 cp-c1-c2-hc 33 34 14 16

42 hc-c1-c2-hc 43 34 14 16

43 c2-c1-c2-hc 44 34 14 16

44 hc-cp-cp-c1 18 17 19 20

45 cp-cp-cp-hc 21 19 17 18

46 cp-cp-cp-c1 27 17 19 20

47 cp-cp-cp-cp 27 17 19 21

48 cp-cp-cp-hc 25 27 17 18

49 hc-cp-cp-hc 18 17 27 28

50 cp-cp-cp-cp 19 17 27 25

51 cp-cp-cp-hc 19 17 27 28

52 cp-cp-c1-hc 17 19 20 29

53 cp-cp-c1-c2 17 19 20 30

54 cp-cp-c1-c2 17 19 20 44

55 cp-cp-c1-hc 21 19 20 29

56 cp-cp-c1-c2 21 19 20 30

57 cp-cp-c1-c2 21 19 20 44

58 cp-cp-cp-hc 17 19 21 22

59 cp-cp-cp-cp 17 19 21 23

60 hc-cp-cp-c1 22 21 19 20

61 cp-cp-cp-c1 23 21 19 20

62 cp-c1-c2-c1 19 20 44 34

63 cp-c1-c2-hc 19 20 44 45

64 cp-c1-c2-hc 19 20 44 46

65 hc-c1-c2-c1 29 20 44 34

66 hc-c1-c2-hc 29 20 44 45

67 hc-c1-c2-hc 29 20 44 46

68 c2-c1-c2-c1 30 20 44 34

69 c2-c1-c2-hc 30 20 44 45

70 c2-c1-c2-hc 30 20 44 46

71 cp-cp-cp-hc 19 21 23 24

72 cp-cp-cp-cp 19 21 23 25

73 hc-cp-cp-hc 22 21 23 24

74 cp-cp-cp-hc 25 23 21 22

75 cp-cp-cp-hc 21 23 25 26

76 cp-cp-cp-cp 21 23 25 27

77 hc-cp-cp-hc 24 23 25 26

78 cp-cp-cp-hc 27 25 23 24

79 cp-cp-cp-cp 23 25 27 17

80 cp-cp-cp-hc 23 25 27 28

81 cp-cp-cp-hc 17 27 25 26

82 hc-cp-cp-hc 26 25 27 28

83 hc-cp-cp-c1 32 31 33 34

84 cp-cp-cp-hc 35 33 31 32

85 cp-cp-cp-c1 41 31 33 34

86 cp-cp-cp-cp 41 31 33 35

87 cp-cp-cp-hc 39 41 31 32

88 hc-cp-cp-hc 32 31 41 42

89 cp-cp-cp-cp 33 31 41 39

90 cp-cp-cp-hc 33 31 41 42

91 cp-cp-c1-c2 31 33 34 14

92 cp-cp-c1-hc 31 33 34 43

93 cp-cp-c1-c2 31 33 34 44

94 cp-cp-c1-c2 35 33 34 14

95 cp-cp-c1-hc 35 33 34 43

96 cp-cp-c1-c2 35 33 34 44

97 cp-cp-cp-hc 31 33 35 36

98 cp-cp-cp-cp 31 33 35 37

99 hc-cp-cp-c1 36 35 33 34

100 cp-cp-cp-c1 37 35 33 34

101 c2-c1-c2-c1 14 34 44 20

102 c2-c1-c2-hc 14 34 44 45

103 c2-c1-c2-hc 14 34 44 46

104 cp-c1-c2-c1 33 34 44 20

105 cp-c1-c2-hc 33 34 44 45

106 cp-c1-c2-hc 33 34 44 46

107 hc-c1-c2-c1 43 34 44 20

108 hc-c1-c2-hc 43 34 44 45

109 hc-c1-c2-hc 43 34 44 46

110 cp-cp-cp-hc 33 35 37 38

111 cp-cp-cp-cp 33 35 37 39

112 hc-cp-cp-hc 36 35 37 38

113 cp-cp-cp-hc 39 37 35 36

114 cp-cp-cp-hc 35 37 39 40

115 cp-cp-cp-cp 35 37 39 41

116 hc-cp-cp-hc 38 37 39 40

117 cp-cp-cp-hc 41 39 37 38

118 cp-cp-cp-cp 37 39 41 31

119 cp-cp-cp-hc 37 39 41 42

120 cp-cp-cp-hc 31 41 39 40

121 hc-cp-cp-hc 40 39 41 42

Impropers

1 cp-cp-cp-hc 3 1 11 2

2 cp-cp-cp-c1 1 3 5 4

3 cp-c1-hc-c2 3 4 13 14

4 cp-cp-cp-hc 3 5 7 6

5 cp-cp-cp-hc 5 7 9 8

6 cp-cp-cp-hc 7 9 11 10

7 cp-cp-cp-hc 1 11 9 12

8 cp-cp-cp-hc 19 17 27 18

9 cp-cp-cp-c1 17 19 21 20

10 cp-cp-cp-hc 19 21 23 22

11 cp-cp-cp-hc 21 23 25 24

12 cp-cp-cp-hc 23 25 27 26

13 cp-cp-cp-hc 17 27 25 28

14 cp-cp-cp-hc 33 31 41 32

15 cp-cp-cp-c1 31 33 35 34

16 cp-cp-cp-hc 33 35 37 36

17 cp-cp-cp-hc 35 37 39 38

18 cp-cp-cp-hc 37 39 41 40

19 cp-cp-cp-hc 31 41 39 42