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Unverified Commit 7e72bafb authored by Zheng GONG's avatar Zheng GONG Committed by GitHub
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Merge pull request #3 from openmm/master 

Update from upstream
parents 83b8ea75 f6431a42
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wrappers/python/tests/systems/MoS2.psf 0 → 100644
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PSF
1 !NTITLE
REMARKS Created by fftool
108 !NATOM
1 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
2 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
3 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
4 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
5 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
6 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
7 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
8 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
9 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
10 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
11 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
12 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
13 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
14 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
15 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
16 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
17 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
18 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
19 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
20 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
21 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
22 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
23 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
24 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
25 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
26 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
27 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
28 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
29 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
30 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
31 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
32 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
33 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
34 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
35 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
36 S 1 MoS2 Mo MoS 0.500000 95.9370 0 0.0000 0.0000
37 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
38 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
39 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
40 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
41 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
42 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
43 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
44 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
45 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
46 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
47 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
48 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
49 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
50 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
51 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
52 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
53 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
54 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
55 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
56 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
57 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
58 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
59 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
60 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
61 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
62 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
63 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
64 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
65 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
66 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
67 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
68 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
69 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
70 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
71 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
72 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
73 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
74 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
75 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
76 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
77 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
78 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
79 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
80 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
81 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
82 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
83 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
84 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
85 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
86 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
87 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
88 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
89 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
90 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
91 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
92 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
93 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
94 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
95 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
96 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
97 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
98 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
99 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
100 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
101 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
102 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
103 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
104 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
105 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
106 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
107 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
108 S 1 MoS2 S SMo -0.250000 32.0640 0 0.0000 0.0000
192 !NBOND: bonds
38 1 41 1 69 1 72 1
37 2 40 2 67 2 70 2
68 3 71 3 69 4 72 4
91 4 94 4 50 5 53 5
67 5 70 5 93 5 96 5
68 6 71 6 92 6 95 6
67 7 70 7 85 7 88 7
44 8 47 8 69 8 72 8
87 8 90 8 68 9 71 9
86 9 89 9 91 10 94 10
98 10 101 10 62 11 65 11
93 11 96 11 99 11 102 11
92 12 95 12 97 12 100 12
85 13 88 13 97 13 100 13
56 14 59 14 87 14 90 14
99 14 102 14 86 15 89 15
98 15 101 15 38 16 41 16
44 16 47 16 49 16 52 16
39 17 42 17 45 17 48 17
51 17 54 17 37 18 40 18
43 18 46 18 50 18 53 18
87 19 90 19 91 19 94 19
105 19 108 19 85 20 88 20
93 20 96 20 103 20 106 20
86 21 89 21 92 21 95 21
104 21 107 21 98 22 101 22
104 22 105 22 107 22 108 22
99 23 102 23 103 23 105 23
106 23 108 23 97 24 100 24
103 24 104 24 106 24 107 24
49 25 52 25 61 25 64 25
74 25 77 25 51 26 54 26
63 26 66 26 75 26 78 26
50 27 53 27 62 27 65 27
73 27 76 27 43 28 46 28
55 28 58 28 73 28 76 28
45 29 48 29 57 29 60 29
75 29 78 29 44 30 47 30
56 30 59 30 74 30 77 30
57 31 60 31 61 31 64 31
81 31 84 31 55 32 58 32
63 32 66 32 79 32 82 32
56 33 59 33 62 33 65 33
80 33 83 33 74 34 77 34
80 34 81 34 83 34 84 34
75 35 78 35 79 35 81 35
82 35 84 35 73 36 76 36
79 36 80 36 82 36 83 36
436 !NTHETA: angles
38 1 41 38 1 69 41 1 72
69 1 72 37 2 40 37 2 67
40 2 70 67 2 70 68 3 71
69 4 72 69 4 91 72 4 94
91 4 94 50 5 53 50 5 67
50 5 93 53 5 70 53 5 96
67 5 70 67 5 93 70 5 96
93 5 96 68 6 71 68 6 92
71 6 95 92 6 95 67 7 70
67 7 85 70 7 88 85 7 88
44 8 47 44 8 69 44 8 87
47 8 72 47 8 90 69 8 72
69 8 87 72 8 90 87 8 90
68 9 71 68 9 86 71 9 89
86 9 89 91 10 94 91 10 98
94 10 101 98 10 101 62 11 65
62 11 93 62 11 99 65 11 96
65 11 102 93 11 96 93 11 99
96 11 102 99 11 102 92 12 95
92 12 97 95 12 100 97 12 100
85 13 88 85 13 97 88 13 100
97 13 100 56 14 59 56 14 87
56 14 99 59 14 90 59 14 102
87 14 90 87 14 99 90 14 102
99 14 102 86 15 89 86 15 98
89 15 101 98 15 101 38 16 41
38 16 44 38 16 49 41 16 47
41 16 52 44 16 47 44 16 49
47 16 52 49 16 52 39 17 42
39 17 45 39 17 51 42 17 48
42 17 54 45 17 48 45 17 51
48 17 54 51 17 54 37 18 40
37 18 43 37 18 50 40 18 46
40 18 53 43 18 46 43 18 50
46 18 53 50 18 53 87 19 90
87 19 91 87 19 105 90 19 94
90 19 108 91 19 94 91 19 105
94 19 108 105 19 108 85 20 88
85 20 93 85 20 103 88 20 96
88 20 106 93 20 96 93 20 103
96 20 106 103 20 106 86 21 89
86 21 92 86 21 104 89 21 95
89 21 107 92 21 95 92 21 104
95 21 107 104 21 107 98 22 101
98 22 104 98 22 105 101 22 107
101 22 108 104 22 105 104 22 107
105 22 108 107 22 108 99 23 102
99 23 103 99 23 105 102 23 106
102 23 108 103 23 105 103 23 106
105 23 108 106 23 108 97 24 100
97 24 103 97 24 104 100 24 106
100 24 107 103 24 104 103 24 106
104 24 107 106 24 107 49 25 52
49 25 61 49 25 74 52 25 64
52 25 77 61 25 64 61 25 74
64 25 77 74 25 77 51 26 54
51 26 63 51 26 75 54 26 66
54 26 78 63 26 66 63 26 75
66 26 78 75 26 78 50 27 53
50 27 62 50 27 73 53 27 65
53 27 76 62 27 65 62 27 73
65 27 76 73 27 76 43 28 46
43 28 55 43 28 73 46 28 58
46 28 76 55 28 58 55 28 73
58 28 76 73 28 76 45 29 48
45 29 57 45 29 75 48 29 60
48 29 78 57 29 60 57 29 75
60 29 78 75 29 78 44 30 47
44 30 56 44 30 74 47 30 59
47 30 77 56 30 59 56 30 74
59 30 77 74 30 77 57 31 60
57 31 61 57 31 81 60 31 64
60 31 84 61 31 64 61 31 81
64 31 84 81 31 84 55 32 58
55 32 63 55 32 79 58 32 66
58 32 82 63 32 66 63 32 79
66 32 82 79 32 82 56 33 59
56 33 62 56 33 80 59 33 65
59 33 83 62 33 65 62 33 80
65 33 83 80 33 83 74 34 77
74 34 80 74 34 81 77 34 83
77 34 84 80 34 81 80 34 83
81 34 84 83 34 84 75 35 78
75 35 79 75 35 81 78 35 82
78 35 84 79 35 81 79 35 82
81 35 84 82 35 84 73 36 76
73 36 79 73 36 80 76 36 82
76 36 83 79 36 80 79 36 82
80 36 83 82 36 83 2 37 18
1 38 16 2 40 18 1 41 16
18 43 28 8 44 16 8 44 30
16 44 30 17 45 29 18 46 28
8 47 16 8 47 30 16 47 30
17 48 29 16 49 25 5 50 18
5 50 27 18 50 27 17 51 26
16 52 25 5 53 18 5 53 27
18 53 27 17 54 26 28 55 32
14 56 30 14 56 33 30 56 33
29 57 31 28 58 32 14 59 30
14 59 33 30 59 33 29 60 31
25 61 31 11 62 27 11 62 33
27 62 33 26 63 32 25 64 31
11 65 27 11 65 33 27 65 33
26 66 32 2 67 5 2 67 7
5 67 7 3 68 6 3 68 9
6 68 9 1 69 4 1 69 8
4 69 8 2 70 5 2 70 7
5 70 7 3 71 6 3 71 9
6 71 9 1 72 4 1 72 8
4 72 8 27 73 28 27 73 36
28 73 36 25 74 30 25 74 34
30 74 34 26 75 29 26 75 35
29 75 35 27 76 28 27 76 36
28 76 36 25 77 30 25 77 34
30 77 34 26 78 29 26 78 35
29 78 35 32 79 35 32 79 36
35 79 36 33 80 34 33 80 36
34 80 36 31 81 34 31 81 35
34 81 35 32 82 35 32 82 36
35 82 36 33 83 34 33 83 36
34 83 36 31 84 34 31 84 35
34 84 35 7 85 13 7 85 20
13 85 20 9 86 15 9 86 21
15 86 21 8 87 14 8 87 19
14 87 19 7 88 13 7 88 20
13 88 20 9 89 15 9 89 21
15 89 21 8 90 14 8 90 19
14 90 19 4 91 10 4 91 19
10 91 19 6 92 12 6 92 21
12 92 21 5 93 11 5 93 20
11 93 20 4 94 10 4 94 19
10 94 19 6 95 12 6 95 21
12 95 21 5 96 11 5 96 20
11 96 20 12 97 13 12 97 24
13 97 24 10 98 15 10 98 22
15 98 22 11 99 14 11 99 23
14 99 23 12 100 13 12 100 24
13 100 24 10 101 15 10 101 22
15 101 22 11 102 14 11 102 23
14 102 23 20 103 23 20 103 24
23 103 24 21 104 22 21 104 24
22 104 24 19 105 22 19 105 23
22 105 23 20 106 23 20 106 24
23 106 24 21 107 22 21 107 24
22 107 24 19 108 22 19 108 23
22 108 23
0 !NPHI: dihedrals
0 !NIMPHI: impropers
0 !NDON: donors
0 !NACC: acceptors
0 !NNB
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