lammps/examples/USER/reaction/tiny_polystyrene/chain_chain_unreacted.data_template

chain_chain_unreacted

50 atoms           
51 bonds           
84 angles           
118 dihedrals           
36 impropers           

Types

1 1
2 2
3 1
4 5
5 1
6 2
7 1
8 2
9 1
10 2
11 1
12 2
13 2
14 6
15 2
16 2
17 5
18 6
19 2
20 2
21 1
22 2
23 1
24 5
25 1
26 2
27 1
28 2
29 1
30 2
31 1
32 2
33 2
34 6
35 1
36 2
37 1
38 5
39 1
40 2
41 1
42 2
43 1
44 2
45 1
46 2
47 2
48 6
49 2
50 2

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 0.051600
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 0.051600
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 0.051600
48 -0.069600
49 0.035400
50 0.035400

Coords

1 24.391510 0.871570 -1.658940
2 25.323530 1.410570 -1.658940
3 23.161520 1.581570 -1.658940
4 23.161520 3.081570 -1.658940
5 21.931530 0.871570 -1.658940
6 20.999531 1.410570 -1.658940
7 21.931530 -0.548430 -1.658940
8 20.999531 -1.087420 -1.658940
9 23.161520 -1.258420 -1.658940
10 23.161520 -2.335430 -1.658940
11 24.391510 -0.548430 -1.658940
12 25.323530 -1.087420 -1.658940
13 24.027519 3.486570 -1.301940
14 21.883520 3.630570 -2.220940
15 21.933510 4.372580 -2.319940
16 21.240520 2.807570 -2.514940
17 28.359209 3.254520 -1.372130
18 27.081209 3.803520 -1.934130
19 27.131210 4.545520 -2.033130
20 26.438219 2.980520 -2.228130
21 13.465810 0.682530 -1.658940
22 14.397820 1.221530 -1.658940
23 12.235820 1.392530 -1.658940
24 12.235820 2.892530 -1.658940
25 11.005820 0.682530 -1.658940
26 10.073820 1.221530 -1.658940
27 11.005820 -0.737470 -1.658940
28 10.073820 -1.276460 -1.658940
29 12.235820 -1.447460 -1.658940
30 12.235820 -2.524470 -1.658940
31 13.465810 -0.737470 -1.658940
32 14.397820 -1.276460 -1.658940
33 13.101820 3.297530 -1.301940
34 10.957820 3.441530 -2.220940
35 18.663521 0.855480 -1.372130
36 19.595510 1.394480 -1.372130
37 17.433510 1.565480 -1.372130
38 17.433510 3.065480 -1.372130
39 16.203510 0.855480 -1.372130
40 15.271510 1.394480 -1.372130
41 16.203510 -0.564520 -1.372130
42 15.271510 -1.103520 -1.372130
43 17.433510 -1.274520 -1.372130
44 17.433510 -2.351520 -1.372130
45 18.663521 -0.564520 -1.372130
46 19.595510 -1.103520 -1.372130
47 18.299509 3.470480 -1.015130
48 16.155510 3.614480 -1.934130
49 16.205509 4.356480 -2.033130
50 15.512510 2.791480 -2.228130

Bonds

1 1 1 2
2 2 1 3
3 2 1 11
4 7 3 4
5 2 3 5
6 8 13 4
7 9 4 14
8 9 4 18
9 1 5 6
10 2 5 7
11 1 7 8
12 2 7 9
13 1 9 10
14 2 9 11
15 1 11 12
16 10 15 14
17 10 16 14
18 9 17 18
19 10 19 18
20 10 20 18
21 1 21 22
22 2 21 23
23 2 21 31
24 7 23 24
25 2 23 25
26 8 33 24
27 9 24 34
28 9 24 48
29 1 25 26
30 2 25 27
31 1 27 28
32 2 27 29
33 1 29 30
34 2 29 31
35 1 31 32
36 1 35 36
37 2 35 37
38 2 35 45
39 7 37 38
40 2 37 39
41 8 47 38
42 9 38 48
43 1 39 40
44 2 39 41
45 1 41 42
46 2 41 43
47 1 43 44
48 2 43 45
49 1 45 46
50 10 49 48
51 10 50 48

Angles

1 1 3 1 2
2 1 11 1 2
3 2 3 1 11
4 9 1 3 4
5 2 1 3 5
6 9 5 3 4
7 10 3 4 13
8 11 3 4 14
9 11 3 4 18
10 12 13 4 14
11 12 13 4 18
12 13 14 4 18
13 1 3 5 6
14 2 3 5 7
15 1 7 5 6
16 1 5 7 8
17 2 5 7 9
18 1 9 7 8
19 1 7 9 10
20 2 7 9 11
21 1 11 9 10
22 2 1 11 9
23 1 1 11 12
24 1 9 11 12
25 14 15 14 4
26 14 16 14 4
27 15 15 14 16
28 16 4 18 17
29 14 19 18 4
30 14 20 18 4
31 14 19 18 17
32 14 20 18 17
33 15 19 18 20
34 1 23 21 22
35 1 31 21 22
36 2 23 21 31
37 9 21 23 24
38 2 21 23 25
39 9 25 23 24
40 10 23 24 33
41 11 23 24 34
42 11 23 24 48
43 12 33 24 34
44 12 33 24 48
45 13 34 24 48
46 1 23 25 26
47 2 23 25 27
48 1 27 25 26
49 1 25 27 28
50 2 25 27 29
51 1 29 27 28
52 1 27 29 30
53 2 27 29 31
54 1 31 29 30
55 2 21 31 29
56 1 21 31 32
57 1 29 31 32
58 1 37 35 36
59 1 45 35 36
60 2 37 35 45
61 9 35 37 38
62 2 35 37 39
63 9 39 37 38
64 10 37 38 47
65 11 37 38 48
66 12 47 38 48
67 1 37 39 40
68 2 37 39 41
69 1 41 39 40
70 1 39 41 42
71 2 39 41 43
72 1 43 41 42
73 1 41 43 44
74 2 41 43 45
75 1 45 43 44
76 2 35 45 43
77 1 35 45 46
78 1 43 45 46
79 16 24 48 38
80 14 49 48 24
81 14 50 48 24
82 14 49 48 38
83 14 50 48 38
84 15 49 48 50

Dihedrals

1 10 2 1 3 4
2 2 5 3 1 2
3 11 11 1 3 4
4 4 11 1 3 5
5 2 9 11 1 2
6 5 2 1 11 12
7 4 3 1 11 9
8 2 3 1 11 12
9 12 1 3 4 13
10 13 1 3 4 14
11 13 1 3 4 18
12 12 5 3 4 13
13 13 5 3 4 14
14 13 5 3 4 18
15 2 1 3 5 6
16 4 1 3 5 7
17 10 6 5 3 4
18 11 7 5 3 4
19 14 3 4 14 15
20 14 3 4 14 16
21 15 13 4 14 15
22 15 13 4 14 16
23 16 18 4 14 15
24 16 18 4 14 16
25 17 3 4 18 17
26 14 3 4 18 19
27 14 3 4 18 20
28 18 13 4 18 17
29 15 13 4 18 19
30 15 13 4 18 20
31 19 14 4 18 17
32 16 14 4 18 19
33 16 14 4 18 20
34 2 3 5 7 8
35 4 3 5 7 9
36 5 6 5 7 8
37 2 9 7 5 6
38 2 5 7 9 10
39 4 5 7 9 11
40 5 8 7 9 10
41 2 11 9 7 8
42 4 7 9 11 1
43 2 7 9 11 12
44 2 1 11 9 10
45 5 10 9 11 12
46 10 22 21 23 24
47 2 25 23 21 22
48 11 31 21 23 24
49 4 31 21 23 25
50 2 29 31 21 22
51 5 22 21 31 32
52 4 23 21 31 29
53 2 23 21 31 32
54 12 21 23 24 33
55 13 21 23 24 34
56 13 21 23 24 48
57 12 25 23 24 33
58 13 25 23 24 34
59 13 25 23 24 48
60 2 21 23 25 26
61 4 21 23 25 27
62 10 26 25 23 24
63 11 27 25 23 24
64 17 23 24 48 38
65 14 23 24 48 49
66 14 23 24 48 50
67 18 33 24 48 38
68 15 33 24 48 49
69 15 33 24 48 50
70 19 34 24 48 38
71 16 34 24 48 49
72 16 34 24 48 50
73 2 23 25 27 28
74 4 23 25 27 29
75 5 26 25 27 28
76 2 29 27 25 26
77 2 25 27 29 30
78 4 25 27 29 31
79 5 28 27 29 30
80 2 31 29 27 28
81 4 27 29 31 21
82 2 27 29 31 32
83 2 21 31 29 30
84 5 30 29 31 32
85 10 36 35 37 38
86 2 39 37 35 36
87 11 45 35 37 38
88 4 45 35 37 39
89 2 43 45 35 36
90 5 36 35 45 46
91 4 37 35 45 43
92 2 37 35 45 46
93 12 35 37 38 47
94 13 35 37 38 48
95 12 39 37 38 47
96 13 39 37 38 48
97 2 35 37 39 40
98 4 35 37 39 41
99 10 40 39 37 38
100 11 41 39 37 38
101 17 37 38 48 24
102 14 37 38 48 49
103 14 37 38 48 50
104 18 47 38 48 24
105 15 47 38 48 49
106 15 47 38 48 50
107 2 37 39 41 42
108 4 37 39 41 43
109 5 40 39 41 42
110 2 43 41 39 40
111 2 39 41 43 44
112 4 39 41 43 45
113 5 42 41 43 44
114 2 45 43 41 42
115 4 41 43 45 35
116 2 41 43 45 46
117 2 35 45 43 44
118 5 44 43 45 46

Impropers

1 1 3 1 11 2
2 5 1 3 5 4
3 1 3 5 7 6
4 1 5 7 9 8
5 1 7 9 11 10
6 1 1 11 9 12
7 6 15 14 16 4
8 1 23 21 31 22
9 5 21 23 25 24
10 1 23 25 27 26
11 1 25 27 29 28
12 1 27 29 31 30
13 1 21 31 29 32
14 1 37 35 45 36
15 5 35 37 39 38
16 7 37 38 47 48
17 1 37 39 41 40
18 1 39 41 43 42
19 1 41 43 45 44
20 1 35 45 43 46
21 1 3 4 13 14
22 1 3 4 13 18
23 1 3 4 14 18
24 1 13 4 14 18
25 1 19 18 17 4
26 1 20 18 17 4
27 1 19 18 20 4
28 1 19 18 20 17
29 1 23 24 33 34
30 1 23 24 33 48
31 1 23 24 34 48
32 1 33 24 34 48
33 1 49 48 38 24
34 1 50 48 38 24
35 1 49 48 50 24
36 1 49 48 50 38