lammps/examples/USER/reaction/tiny_epoxy/rxn2_stp1_pre.data_template

rxn2_stp1_pre

42 atoms           
41 bonds           
73 angles           
96 dihedrals           
43 impropers           

Types

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

Charges

1 0.000000
2 0.000000
3 0.000000
4 0.100000
5 0.000000
6 0.000000
7 0.000000
8 0.000000
9 0.000000
10 0.000000
11 0.000000
12 0.000000
13 0.000000
14 0.000000
15 -0.025000
16 -0.025000
17 0.000000
18 0.000000
19 0.000000
20 0.000000
21 0.000000
22 0.000000
23 0.000000
24 0.000000
25 0.000000
26 0.000000
27 0.000000
28 0.000000
29 0.000000
30 0.000000
31 0.000000
32 0.000000
33 0.000000
34 0.000000
35 0.100000
36 0.000000
37 0.000000
38 0.000000
39 0.000000
40 0.000000
41 0.000000
42 0.000000

Coords

1 19.846411 9.569080 -1.229960
2 21.168550 9.331390 -0.418120
3 21.253010 8.067940 0.460720
4 21.330839 10.304280 -0.253340
5 21.891689 5.906200 0.464150
6 21.818470 6.999870 -0.296270
7 19.931601 10.026600 -2.215510
8 19.051279 8.828540 -1.132880
9 22.228800 9.293580 -0.665280
10 21.880541 8.270810 1.328060
11 20.253151 7.789050 0.792640
12 16.072720 12.338940 -0.174630
13 16.557051 11.130580 0.587500
14 18.074381 10.998730 0.366590
15 18.354031 10.832100 -1.107140
16 14.920880 15.018100 -0.201130
17 16.390551 14.791140 -0.461060
18 16.852989 13.538490 0.304530
19 16.264271 12.190330 -1.257620
20 16.025061 10.195290 0.210910
21 16.346741 11.269890 1.698950
22 18.466690 10.092460 0.935470
23 18.592319 11.941150 0.745170
24 17.213690 10.780300 -1.896260
25 20.881861 11.302060 -0.773030
26 14.344180 14.136430 -0.550280
27 14.583670 15.922830 -0.748110
28 16.984310 15.696060 -0.103470
29 16.562460 14.639560 -1.577590
30 16.674610 13.686010 1.420370
31 17.964001 13.363150 0.117750
32 18.703360 9.118830 -4.174240
33 18.099751 8.263650 -5.343000
34 19.081829 7.609610 -6.334180
35 17.971729 9.827680 -5.367080
36 20.263880 5.733600 -6.736780
37 19.414030 6.299980 -5.878960
38 18.194740 9.091640 -3.210950
39 19.788940 9.208560 -4.119640
40 17.399309 7.432220 -5.407800
41 18.616249 7.545570 -7.316910
42 19.987049 8.212500 -6.399400

Bonds

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

Angles

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

Dihedrals

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

Impropers

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