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PE_cl100.txt
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PE_cl100.txt
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# Model for PE
100 atoms
99 bonds
98 angles
97 dihedrals
1 atom types
1 bond types
1 angle types
1 dihedral types
0.0000 158.5000 xlo xhi
0.0000 158.5000 ylo yhi
0.0000 100.0000 zlo zhi
Masses
1 14.02
Atoms
1 1 1 5.6240 5.3279 51.6059
2 1 1 7.4995 7.4810 50.2541
3 1 1 8.2322 8.0236 51.2149
4 1 1 9.6108 9.9075 51.7682
5 1 1 11.5481 11.3690 50.4167
6 1 1 12.9409 13.4562 50.2481
7 1 1 14.4708 14.8569 50.0868
8 1 1 16.1916 16.4790 50.5665
9 1 1 17.1338 17.6853 51.8189
10 1 1 19.1109 19.4000 50.3869
11 1 1 20.7544 20.3463 50.8373
12 1 1 21.6557 22.3190 51.2498
13 1 1 23.7386 23.8051 50.1344
14 1 1 25.4508 24.9976 51.5103
15 1 1 26.7424 26.8311 50.3130
16 1 1 27.9573 28.1181 51.8644
17 1 1 29.8351 29.8954 51.1650
18 1 1 31.0827 31.3549 50.0697
19 1 1 32.8854 32.4077 50.0728
20 1 1 34.2461 33.6548 50.2878
21 1 1 35.6060 35.2545 50.6483
22 1 1 36.9018 36.9064 50.7724
23 1 1 38.6098 38.1669 50.3762
24 1 1 39.5946 39.8232 51.5392
25 1 1 41.2341 41.7404 51.3856
26 1 1 43.3241 43.3280 50.5867
27 1 1 44.3094 44.5230 50.6506
28 1 1 46.3318 46.3103 51.1140
29 1 1 47.2630 47.6806 50.4673
30 1 1 48.9564 48.8846 51.0772
31 1 1 50.9917 50.7552 51.9609
32 1 1 51.7348 52.0286 50.1029
33 1 1 53.7569 53.6020 51.7143
34 1 1 55.4883 55.4295 50.8190
35 1 1 56.0003 56.5409 50.4155
36 1 1 57.7193 57.8258 50.1919
37 1 1 59.7475 59.7485 51.0866
38 1 1 60.8381 61.3323 51.1051
39 1 1 62.9575 62.8928 50.7130
40 1 1 64.0464 63.8467 51.2456
41 1 1 65.7966 65.7459 50.2511
42 1 1 67.3224 66.5252 50.8289
43 1 1 68.7314 68.7814 50.7346
44 1 1 70.2449 70.3923 50.4852
45 1 1 71.1296 71.2251 50.7000
46 1 1 72.7871 73.4275 50.1026
47 1 1 74.5927 74.1629 51.6768
48 1 1 75.6676 76.0022 51.9987
49 1 1 77.3554 77.0471 50.4273
50 1 1 78.8978 78.8337 50.4592
51 1 1 80.9361 80.6832 51.9242
52 1 1 81.9380 82.4403 50.0117
53 1 1 83.6103 83.8011 50.4660
54 1 1 85.4325 85.2633 51.6529
55 1 1 86.5735 86.7926 50.6581
56 1 1 87.7235 87.8124 51.1690
57 1 1 89.8299 89.2905 50.8051
58 1 1 91.3621 91.1147 51.9824
59 1 1 92.2037 92.8272 51.3517
60 1 1 93.7489 93.9758 50.7982
61 1 1 95.5994 95.8005 50.2101
62 1 1 97.3214 97.3411 50.7090
63 1 1 98.4301 98.5722 51.4016
64 1 1 100.2425 100.2579 50.7783
65 1 1 101.4293 101.9563 51.1459
66 1 1 103.3497 102.7763 51.2446
67 1 1 104.5884 104.9635 50.1718
68 1 1 106.0005 106.0216 50.1803
69 1 1 107.9047 107.8844 50.8780
70 1 1 109.2817 108.6485 51.2396
71 1 1 110.2606 110.4457 51.6880
72 1 1 111.6962 111.8039 50.9666
73 1 1 113.3378 113.7985 51.9750
74 1 1 114.6590 114.7369 51.4045
75 1 1 116.3755 116.9737 51.9446
76 1 1 118.1437 118.3601 50.8038
77 1 1 119.6319 119.9852 51.1190
78 1 1 121.4336 121.2203 50.9681
79 1 1 122.6390 122.8876 50.3975
80 1 1 123.8954 124.4922 50.8047
81 1 1 125.6589 125.9013 51.9908
82 1 1 127.1532 126.6084 50.0722
83 1 1 128.6181 128.5671 51.9239
84 1 1 130.2461 130.1625 51.0466
85 1 1 131.2599 131.9620 51.0804
86 1 1 132.5303 133.1963 51.0394
87 1 1 134.0590 134.8900 50.6604
88 1 1 135.7297 135.6139 50.6218
89 1 1 137.2284 137.6520 50.1323
90 1 1 138.7754 138.7818 51.7601
91 1 1 140.4443 140.7559 51.2066
92 1 1 142.2833 141.6139 51.9571
93 1 1 143.8486 143.0506 50.9324
94 1 1 144.8257 145.1302 50.4606
95 1 1 146.5799 146.6032 51.1998
96 1 1 147.9484 147.5354 51.0276
97 1 1 149.4077 149.1080 50.9198
98 1 1 150.9509 151.0511 51.6108
99 1 1 152.7009 152.8722 50.1044
100 1 1 153.7197 153.9596 51.9171
Bonds
1 1 1 2
2 1 2 3
3 1 3 4
4 1 4 5
5 1 5 6
6 1 6 7
7 1 7 8
8 1 8 9
9 1 9 10
10 1 10 11
11 1 11 12
12 1 12 13
13 1 13 14
14 1 14 15
15 1 15 16
16 1 16 17
17 1 17 18
18 1 18 19
19 1 19 20
20 1 20 21
21 1 21 22
22 1 22 23
23 1 23 24
24 1 24 25
25 1 25 26
26 1 26 27
27 1 27 28
28 1 28 29
29 1 29 30
30 1 30 31
31 1 31 32
32 1 32 33
33 1 33 34
34 1 34 35
35 1 35 36
36 1 36 37
37 1 37 38
38 1 38 39
39 1 39 40
40 1 40 41
41 1 41 42
42 1 42 43
43 1 43 44
44 1 44 45
45 1 45 46
46 1 46 47
47 1 47 48
48 1 48 49
49 1 49 50
50 1 50 51
51 1 51 52
52 1 52 53
53 1 53 54
54 1 54 55
55 1 55 56
56 1 56 57
57 1 57 58
58 1 58 59
59 1 59 60
60 1 60 61
61 1 61 62
62 1 62 63
63 1 63 64
64 1 64 65
65 1 65 66
66 1 66 67
67 1 67 68
68 1 68 69
69 1 69 70
70 1 70 71
71 1 71 72
72 1 72 73
73 1 73 74
74 1 74 75
75 1 75 76
76 1 76 77
77 1 77 78
78 1 78 79
79 1 79 80
80 1 80 81
81 1 81 82
82 1 82 83
83 1 83 84
84 1 84 85
85 1 85 86
86 1 86 87
87 1 87 88
88 1 88 89
89 1 89 90
90 1 90 91
91 1 91 92
92 1 92 93
93 1 93 94
94 1 94 95
95 1 95 96
96 1 96 97
97 1 97 98
98 1 98 99
99 1 99 100
Angles
1 1 1 2 3
2 1 2 3 4
3 1 3 4 5
4 1 4 5 6
5 1 5 6 7
6 1 6 7 8
7 1 7 8 9
8 1 8 9 10
9 1 9 10 11
10 1 10 11 12
11 1 11 12 13
12 1 12 13 14
13 1 13 14 15
14 1 14 15 16
15 1 15 16 17
16 1 16 17 18
17 1 17 18 19
18 1 18 19 20
19 1 19 20 21
20 1 20 21 22
21 1 21 22 23
22 1 22 23 24
23 1 23 24 25
24 1 24 25 26
25 1 25 26 27
26 1 26 27 28
27 1 27 28 29
28 1 28 29 30
29 1 29 30 31
30 1 30 31 32
31 1 31 32 33
32 1 32 33 34
33 1 33 34 35
34 1 34 35 36
35 1 35 36 37
36 1 36 37 38
37 1 37 38 39
38 1 38 39 40
39 1 39 40 41
40 1 40 41 42
41 1 41 42 43
42 1 42 43 44
43 1 43 44 45
44 1 44 45 46
45 1 45 46 47
46 1 46 47 48
47 1 47 48 49
48 1 48 49 50
49 1 49 50 51
50 1 50 51 52
51 1 51 52 53
52 1 52 53 54
53 1 53 54 55
54 1 54 55 56
55 1 55 56 57
56 1 56 57 58
57 1 57 58 59
58 1 58 59 60
59 1 59 60 61
60 1 60 61 62
61 1 61 62 63
62 1 62 63 64
63 1 63 64 65
64 1 64 65 66
65 1 65 66 67
66 1 66 67 68
67 1 67 68 69
68 1 68 69 70
69 1 69 70 71
70 1 70 71 72
71 1 71 72 73
72 1 72 73 74
73 1 73 74 75
74 1 74 75 76
75 1 75 76 77
76 1 76 77 78
77 1 77 78 79
78 1 78 79 80
79 1 79 80 81
80 1 80 81 82
81 1 81 82 83
82 1 82 83 84
83 1 83 84 85
84 1 84 85 86
85 1 85 86 87
86 1 86 87 88
87 1 87 88 89
88 1 88 89 90
89 1 89 90 91
90 1 90 91 92
91 1 91 92 93
92 1 92 93 94
93 1 93 94 95
94 1 94 95 96
95 1 95 96 97
96 1 96 97 98
97 1 97 98 99
98 1 98 99 100
Dihedrals
1 1 1 2 3 4
2 1 2 3 4 5
3 1 3 4 5 6
4 1 4 5 6 7
5 1 5 6 7 8
6 1 6 7 8 9
7 1 7 8 9 10
8 1 8 9 10 11
9 1 9 10 11 12
10 1 10 11 12 13
11 1 11 12 13 14
12 1 12 13 14 15
13 1 13 14 15 16
14 1 14 15 16 17
15 1 15 16 17 18
16 1 16 17 18 19
17 1 17 18 19 20
18 1 18 19 20 21
19 1 19 20 21 22
20 1 20 21 22 23
21 1 21 22 23 24
22 1 22 23 24 25
23 1 23 24 25 26
24 1 24 25 26 27
25 1 25 26 27 28
26 1 26 27 28 29
27 1 27 28 29 30
28 1 28 29 30 31
29 1 29 30 31 32
30 1 30 31 32 33
31 1 31 32 33 34
32 1 32 33 34 35
33 1 33 34 35 36
34 1 34 35 36 37
35 1 35 36 37 38
36 1 36 37 38 39
37 1 37 38 39 40
38 1 38 39 40 41
39 1 39 40 41 42
40 1 40 41 42 43
41 1 41 42 43 44
42 1 42 43 44 45
43 1 43 44 45 46
44 1 44 45 46 47
45 1 45 46 47 48
46 1 46 47 48 49
47 1 47 48 49 50
48 1 48 49 50 51
49 1 49 50 51 52
50 1 50 51 52 53
51 1 51 52 53 54
52 1 52 53 54 55
53 1 53 54 55 56
54 1 54 55 56 57
55 1 55 56 57 58
56 1 56 57 58 59
57 1 57 58 59 60
58 1 58 59 60 61
59 1 59 60 61 62
60 1 60 61 62 63
61 1 61 62 63 64
62 1 62 63 64 65
63 1 63 64 65 66
64 1 64 65 66 67
65 1 65 66 67 68
66 1 66 67 68 69
67 1 67 68 69 70
68 1 68 69 70 71
69 1 69 70 71 72
70 1 70 71 72 73
71 1 71 72 73 74
72 1 72 73 74 75
73 1 73 74 75 76
74 1 74 75 76 77
75 1 75 76 77 78
76 1 76 77 78 79
77 1 77 78 79 80
78 1 78 79 80 81
79 1 79 80 81 82
80 1 80 81 82 83
81 1 81 82 83 84
82 1 82 83 84 85
83 1 83 84 85 86
84 1 84 85 86 87
85 1 85 86 87 88
86 1 86 87 88 89
87 1 87 88 89 90
88 1 88 89 90 91
89 1 89 90 91 92
90 1 90 91 92 93
91 1 91 92 93 94
92 1 92 93 94 95
93 1 93 94 95 96
94 1 94 95 96 97
95 1 95 96 97 98
96 1 96 97 98 99
97 1 97 98 99 100