# 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_chain_reacted

50 atoms

52 bonds

90 angles

135 dihedrals

18 impropers

Coords

1 24.391510010 0.871569991 -1.658939958

2 25.323530197 1.410570025 -1.658939958

3 23.161520004 1.581570029 -1.658939958

4 23.161520004 3.081569910 -1.658939958

5 21.931529999 0.871569991 -1.658939958

6 20.999530792 1.410570025 -1.658939958

7 21.931529999 -0.548430026 -1.658939958

8 20.999530792 -1.087419987 -1.658939958

9 23.161520004 -1.258419991 -1.658939958

10 23.161520004 -2.335429907 -1.658939958

11 24.391510010 -0.548430026 -1.658939958

12 25.323530197 -1.087419987 -1.658939958

13 24.027519226 3.486569881 -1.301939964

14 21.883520126 3.630569935 -2.220940113

15 21.933509827 4.372580051 -2.319940090

16 21.240520477 2.807569981 -2.514940023

17 28.359209061 3.254519939 -1.372130036

18 27.081209183 3.803519964 -1.934129953

19 27.131210327 4.545519829 -2.033129930

20 26.438219070 2.980520010 -2.228130102

21 13.465809822 0.682529986 -1.658939958

22 14.397820473 1.221529961 -1.658939958

23 12.235819817 1.392529964 -1.658939958

24 12.235819817 2.892529964 -1.658939958

25 11.005820274 0.682529986 -1.658939958

26 10.073820114 1.221529961 -1.658939958

27 11.005820274 -0.737469971 -1.658939958

28 10.073820114 -1.276460052 -1.658939958

29 12.235819817 -1.447460055 -1.658939958

30 12.235819817 -2.524470091 -1.658939958

31 13.465809822 -0.737469971 -1.658939958

32 14.397820473 -1.276460052 -1.658939958

33 13.101819992 3.297529936 -1.301939964

34 10.957819939 3.441529989 -2.220940113

35 18.663520813 0.855480015 -1.372130036

36 19.595510483 1.394479990 -1.372130036

37 17.433509827 1.565479994 -1.372130036

38 17.433509827 3.065479994 -1.372130036

39 16.203510284 0.855480015 -1.372130036

40 15.271510124 1.394479990 -1.372130036

41 16.203510284 -0.564520001 -1.372130036

42 15.271510124 -1.103520036 -1.372130036

43 17.433509827 -1.274520040 -1.372130036

44 17.433509827 -2.351520061 -1.372130036

45 18.663520813 -0.564520001 -1.372130036

46 19.595510483 -1.103520036 -1.372130036

47 18.299509048 3.470479965 -1.015130043

48 16.155509949 3.614480019 -1.934129953

49 16.205509186 4.356480122 -2.033129930

50 15.512510300 2.791480064 -2.228130102

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 c1

18 c2

19 hc

20 hc

21 cp

22 hc

23 cp

24 c1

25 cp

26 hc

27 cp

28 hc

29 cp

30 hc

31 cp

32 hc

33 hc

34 c2

35 cp

36 hc

37 cp

38 c1

39 cp

40 hc

41 cp

42 hc

43 cp

44 hc

45 cp

46 hc

47 hc

48 c2

49 hc

50 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 -0.018200

18 -0.069600

19 0.035400

20 0.035400

21 -0.129000

22 0.123700

23 0.026600

24 -0.018200

25 -0.129000

26 0.123700

27 -0.173400

28 0.140300

29 -0.113400

30 0.128800

31 -0.173400

32 0.140300

33 0.051800

34 -0.069600

35 -0.129000

36 0.123700

37 0.026600

38 -0.018200

39 -0.129000

40 0.123700

41 -0.173400

42 0.140300

43 -0.113400

44 0.128800

45 -0.173400

46 0.140300

47 0.051800

48 -0.069600

49 0.035400

50 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

47 1

48 1

49 1

50 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 c1-c2 4 18

9 cp-hc 5 6

10 cp-cp 5 7

11 cp-hc 7 8

12 cp-cp 7 9

13 cp-hc 9 10

14 cp-cp 9 11

15 cp-hc 11 12

16 hc-c2 15 14

17 hc-c2 16 14

18 c1-c2 38 14

19 c1-c2 17 18

20 hc-c2 19 18

21 hc-c2 20 18

22 cp-hc 21 22

23 cp-cp 21 23

24 cp-cp 21 31

25 cp-c1 23 24

26 cp-cp 23 25

27 hc-c1 33 24

28 c1-c2 24 34

29 c1-c2 24 48

30 cp-hc 25 26

31 cp-cp 25 27

32 cp-hc 27 28

33 cp-cp 27 29

34 cp-hc 29 30

35 cp-cp 29 31

36 cp-hc 31 32

37 cp-hc 35 36

38 cp-cp 35 37

39 cp-cp 35 45

40 cp-c1 37 38

41 cp-cp 37 39

42 hc-c1 47 38

43 c1-c2 38 48

44 cp-hc 39 40

45 cp-cp 39 41

46 cp-hc 41 42

47 cp-cp 41 43

48 cp-hc 43 44

49 cp-cp 43 45

50 cp-hc 45 46

51 hc-c2 49 48

52 hc-c2 50 48

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 cp-c1-c2 3 4 18

10 hc-c1-c2 13 4 14

11 hc-c1-c2 13 4 18

12 c2-c1-c2 14 4 18

13 cp-cp-hc 3 5 6

14 cp-cp-cp 3 5 7

15 cp-cp-hc 7 5 6

16 cp-cp-hc 5 7 8

17 cp-cp-cp 5 7 9

18 cp-cp-hc 9 7 8

19 cp-cp-hc 7 9 10

20 cp-cp-cp 7 9 11

21 cp-cp-hc 11 9 10

22 cp-cp-cp 1 11 9

23 cp-cp-hc 1 11 12

24 cp-cp-hc 9 11 12

25 hc-c2-c1 15 14 4

26 hc-c2-c1 16 14 4

27 c1-c2-c1 4 14 38

28 hc-c2-hc 15 14 16

29 hc-c2-c1 15 14 38

30 hc-c2-c1 16 14 38

31 c1-c2-c1 4 18 17

32 hc-c2-c1 19 18 4

33 hc-c2-c1 20 18 4

34 hc-c2-c1 19 18 17

35 hc-c2-c1 20 18 17

36 hc-c2-hc 19 18 20

37 cp-cp-hc 23 21 22

38 cp-cp-hc 31 21 22

39 cp-cp-cp 23 21 31

40 cp-cp-c1 21 23 24

41 cp-cp-cp 21 23 25

42 cp-cp-c1 25 23 24

43 cp-c1-hc 23 24 33

44 cp-c1-c2 23 24 34

45 cp-c1-c2 23 24 48

46 hc-c1-c2 33 24 34

47 hc-c1-c2 33 24 48

48 c2-c1-c2 34 24 48

49 cp-cp-hc 23 25 26

50 cp-cp-cp 23 25 27

51 cp-cp-hc 27 25 26

52 cp-cp-hc 25 27 28

53 cp-cp-cp 25 27 29

54 cp-cp-hc 29 27 28

55 cp-cp-hc 27 29 30

56 cp-cp-cp 27 29 31

57 cp-cp-hc 31 29 30

58 cp-cp-cp 21 31 29

59 cp-cp-hc 21 31 32

60 cp-cp-hc 29 31 32

61 cp-cp-hc 37 35 36

62 cp-cp-hc 45 35 36

63 cp-cp-cp 37 35 45

64 cp-cp-c1 35 37 38

65 cp-cp-cp 35 37 39

66 cp-cp-c1 39 37 38

67 cp-c1-c2 37 38 14

68 hc-c1-c2 47 38 14

69 c2-c1-c2 14 38 48

70 cp-c1-hc 37 38 47

71 cp-c1-c2 37 38 48

72 hc-c1-c2 47 38 48

73 cp-cp-hc 37 39 40

74 cp-cp-cp 37 39 41

75 cp-cp-hc 41 39 40

76 cp-cp-hc 39 41 42

77 cp-cp-cp 39 41 43

78 cp-cp-hc 43 41 42

79 cp-cp-hc 41 43 44

80 cp-cp-cp 41 43 45

81 cp-cp-hc 45 43 44

82 cp-cp-cp 35 45 43

83 cp-cp-hc 35 45 46

84 cp-cp-hc 43 45 46

85 c1-c2-c1 24 48 38

86 hc-c2-c1 49 48 24

87 hc-c2-c1 50 48 24

88 hc-c2-c1 49 48 38

89 hc-c2-c1 50 48 38

90 hc-c2-hc 49 48 50

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-c2 1 3 4 18

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

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

14 cp-cp-c1-c2 5 3 4 18

15 cp-cp-cp-hc 1 3 5 6

16 cp-cp-cp-cp 1 3 5 7

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

18 cp-cp-cp-c1 7 5 3 4

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

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

21 cp-c1-c2-c1 3 4 14 38

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

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

24 hc-c1-c2-c1 13 4 14 38

25 c2-c1-c2-hc 18 4 14 15

26 c2-c1-c2-hc 18 4 14 16

27 c2-c1-c2-c1 18 4 14 38

28 cp-c1-c2-c1 3 4 18 17

29 cp-c1-c2-hc 3 4 18 19

30 cp-c1-c2-hc 3 4 18 20

31 hc-c1-c2-c1 13 4 18 17

32 hc-c1-c2-hc 13 4 18 19

33 hc-c1-c2-hc 13 4 18 20

34 c2-c1-c2-c1 14 4 18 17

35 c2-c1-c2-hc 14 4 18 19

36 c2-c1-c2-hc 14 4 18 20

37 cp-cp-cp-hc 3 5 7 8

38 cp-cp-cp-cp 3 5 7 9

39 hc-cp-cp-hc 6 5 7 8

40 cp-cp-cp-hc 9 7 5 6

41 cp-cp-cp-hc 5 7 9 10

42 cp-cp-cp-cp 5 7 9 11

43 hc-cp-cp-hc 8 7 9 10

44 cp-cp-cp-hc 11 9 7 8

45 cp-cp-cp-cp 7 9 11 1

46 cp-cp-cp-hc 7 9 11 12

47 cp-cp-cp-hc 1 11 9 10

48 hc-cp-cp-hc 10 9 11 12

49 cp-c1-c2-c1 37 38 14 4

50 hc-c1-c2-c1 47 38 14 4

51 c2-c1-c2-c1 48 38 14 4

52 cp-c1-c2-hc 37 38 14 15

53 hc-c1-c2-hc 47 38 14 15

54 c2-c1-c2-hc 48 38 14 15

55 cp-c1-c2-hc 37 38 14 16

56 hc-c1-c2-hc 47 38 14 16

57 c2-c1-c2-hc 48 38 14 16

58 hc-cp-cp-c1 22 21 23 24

59 cp-cp-cp-hc 25 23 21 22

60 cp-cp-cp-c1 31 21 23 24

61 cp-cp-cp-cp 31 21 23 25

62 cp-cp-cp-hc 29 31 21 22

63 hc-cp-cp-hc 22 21 31 32

64 cp-cp-cp-cp 23 21 31 29

65 cp-cp-cp-hc 23 21 31 32

66 cp-cp-c1-hc 21 23 24 33

67 cp-cp-c1-c2 21 23 24 34

68 cp-cp-c1-c2 21 23 24 48

69 cp-cp-c1-hc 25 23 24 33

70 cp-cp-c1-c2 25 23 24 34

71 cp-cp-c1-c2 25 23 24 48

72 cp-cp-cp-hc 21 23 25 26

73 cp-cp-cp-cp 21 23 25 27

74 hc-cp-cp-c1 26 25 23 24

75 cp-cp-cp-c1 27 25 23 24

76 cp-c1-c2-c1 23 24 48 38

77 cp-c1-c2-hc 23 24 48 49

78 cp-c1-c2-hc 23 24 48 50

79 hc-c1-c2-c1 33 24 48 38

80 hc-c1-c2-hc 33 24 48 49

81 hc-c1-c2-hc 33 24 48 50

82 c2-c1-c2-c1 34 24 48 38

83 c2-c1-c2-hc 34 24 48 49

84 c2-c1-c2-hc 34 24 48 50

85 cp-cp-cp-hc 23 25 27 28

86 cp-cp-cp-cp 23 25 27 29

87 hc-cp-cp-hc 26 25 27 28

88 cp-cp-cp-hc 29 27 25 26

89 cp-cp-cp-hc 25 27 29 30

90 cp-cp-cp-cp 25 27 29 31

91 hc-cp-cp-hc 28 27 29 30

92 cp-cp-cp-hc 31 29 27 28

93 cp-cp-cp-cp 27 29 31 21

94 cp-cp-cp-hc 27 29 31 32

95 cp-cp-cp-hc 21 31 29 30

96 hc-cp-cp-hc 30 29 31 32

97 hc-cp-cp-c1 36 35 37 38

98 cp-cp-cp-hc 39 37 35 36

99 cp-cp-cp-c1 45 35 37 38

100 cp-cp-cp-cp 45 35 37 39

101 cp-cp-cp-hc 43 45 35 36

102 hc-cp-cp-hc 36 35 45 46

103 cp-cp-cp-cp 37 35 45 43

104 cp-cp-cp-hc 37 35 45 46

105 cp-cp-c1-c2 35 37 38 14

106 cp-cp-c1-hc 35 37 38 47

107 cp-cp-c1-c2 35 37 38 48

108 cp-cp-c1-c2 39 37 38 14

109 cp-cp-c1-hc 39 37 38 47

110 cp-cp-c1-c2 39 37 38 48

111 cp-cp-cp-hc 35 37 39 40

112 cp-cp-cp-cp 35 37 39 41

113 hc-cp-cp-c1 40 39 37 38

114 cp-cp-cp-c1 41 39 37 38

115 c2-c1-c2-c1 14 38 48 24

116 c2-c1-c2-hc 14 38 48 49

117 c2-c1-c2-hc 14 38 48 50

118 cp-c1-c2-c1 37 38 48 24

119 cp-c1-c2-hc 37 38 48 49

120 cp-c1-c2-hc 37 38 48 50

121 hc-c1-c2-c1 47 38 48 24

122 hc-c1-c2-hc 47 38 48 49

123 hc-c1-c2-hc 47 38 48 50

124 cp-cp-cp-hc 37 39 41 42

125 cp-cp-cp-cp 37 39 41 43

126 hc-cp-cp-hc 40 39 41 42

127 cp-cp-cp-hc 43 41 39 40

128 cp-cp-cp-hc 39 41 43 44

129 cp-cp-cp-cp 39 41 43 45

130 hc-cp-cp-hc 42 41 43 44

131 cp-cp-cp-hc 45 43 41 42

132 cp-cp-cp-cp 41 43 45 35

133 cp-cp-cp-hc 41 43 45 46

134 cp-cp-cp-hc 35 45 43 44

135 hc-cp-cp-hc 44 43 45 46

Impropers

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

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

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

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

5 cp-cp-cp-hc 7 9 11 10

6 cp-cp-cp-hc 1 11 9 12

7 cp-cp-cp-hc 23 21 31 22

8 cp-cp-cp-c1 21 23 25 24

9 cp-cp-cp-hc 23 25 27 26

10 cp-cp-cp-hc 25 27 29 28

11 cp-cp-cp-hc 27 29 31 30

12 cp-cp-cp-hc 21 31 29 32

13 cp-cp-cp-hc 37 35 45 36

14 cp-cp-cp-c1 35 37 39 38

15 cp-cp-cp-hc 37 39 41 40

16 cp-cp-cp-hc 39 41 43 42

17 cp-cp-cp-hc 41 43 45 44

18 cp-cp-cp-hc 35 45 43 46