lammps/lib/qmmm/example-ec/mm-master/data.water

LAMMPS data file for water

96 atoms
62 bonds
31 angles
0 dihedrals
0 impropers

2 atom types
1 bond types
1 angle types
0 dihedral types
0 improper types

0.0 9.865 xlo xhi
0.0 9.865 ylo yhi
0.0 9.865 zlo zhi

Masses

1 15.9994
2 1.008

Pair Coeffs

1 0.102 3.188
2 0.000 0.000

Bond Coeffs

1 450 0.9572

Angle Coeffs

1 55.0 104.52

Atoms

1 0 1 -0.83400 -4.943157 4.999555 1.106073
2 0 2 0.41700 -3.989383 5.319684 0.882671
3 0 2 0.41700 -4.970859 4.118886 0.645414
4 0 1 -0.83400 0.087651 3.997966 0.245184
5 0 2 0.41700 -0.189448 3.238564 0.737637
6 0 2 0.41700 0.340165 3.716546 -0.646859
7 0 1 -0.83400 -1.476825 2.573003 3.969964
8 0 2 0.41700 -2.476262 2.342909 3.971242
9 0 2 0.41700 -1.177059 2.137822 4.797386
10 0 1 -0.83400 -2.866718 -2.698567 -5.842805
11 0 2 0.41700 -2.116039 -2.563955 -6.460863
12 0 2 0.41700 -2.633035 -3.566300 -5.365619
13 0 1 -0.83400 4.305354 0.916065 2.310797
14 0 2 0.41700 4.681590 1.456886 1.564890
15 0 2 0.41700 4.477897 -0.001266 2.162118
16 0 1 -0.83400 3.140624 -2.958877 0.699556
17 0 2 0.41700 2.416048 -3.267548 1.282072
18 0 2 0.41700 3.733007 -3.780312 0.657627
19 0 1 -0.83400 -2.702605 -5.503344 -2.185117
20 0 2 0.41700 -2.503651 -6.454759 -1.864686
21 0 2 0.41700 -2.445484 -4.875090 -1.412444
22 0 1 -0.83400 -0.499359 1.396504 -3.109410
23 0 2 0.41700 -0.051681 2.161550 -2.706675
24 0 2 0.41700 -1.148357 1.125379 -2.447316
25 0 1 0.00000 4.890520 4.325756 3.842052
26 0 2 0.00000 3.893761 4.308535 3.950637
27 0 2 0.00000 4.946166 4.514250 2.851741
28 0 1 -0.83400 5.691644 1.713787 4.310484
29 0 2 0.41700 5.228679 2.581555 4.361998
30 0 2 0.41700 5.119255 1.176301 3.635805
31 0 1 -0.83400 0.560959 0.041910 -5.382932
32 0 2 0.41700 1.221529 -0.722558 -5.312134
33 0 2 0.41700 -0.033504 0.016189 -4.590395
34 0 1 -0.83400 -0.740775 1.579130 1.430754
35 0 2 0.41700 0.200064 1.382700 1.565649
36 0 2 0.41700 -0.918129 1.879209 2.375874
37 0 1 -0.83400 3.602330 -0.138439 -3.581327
38 0 2 0.41700 4.487536 -0.216376 -4.000513
39 0 2 0.41700 3.049262 -0.796203 -4.061640
40 0 1 -0.83400 -2.574131 1.816065 -0.773020
41 0 2 0.41700 -1.984990 1.759512 0.021520
42 0 2 0.41700 -2.623056 0.813950 -0.951715
43 0 1 -0.83400 -0.681860 -2.105217 2.617966
44 0 2 0.41700 0.075591 -2.677482 2.470155
45 0 2 0.41700 -0.381447 -1.260528 3.119035
46 0 1 -0.83400 0.877670 3.520059 -2.346170
47 0 2 0.41700 0.962603 4.130609 -3.093700
48 0 2 0.41700 1.694708 2.956694 -2.260009
49 0 1 -0.83400 4.626681 -5.379887 -3.195904
50 0 2 0.41700 5.384273 -5.281869 -2.664131
51 0 2 0.41700 4.959718 -5.195755 -4.090586
52 0 1 -0.83400 -2.975363 -0.549128 -4.157351
53 0 2 0.41700 -3.005586 -1.347160 -4.749504
54 0 2 0.41700 -3.484397 0.188753 -4.601707
55 0 1 -0.83400 -1.784475 4.961314 -4.576682
56 0 2 0.41700 -1.799259 4.090209 -5.083548
57 0 2 0.41700 -2.115771 4.808141 -3.667451
58 0 1 -0.83400 3.259544 2.452140 -2.230180
59 0 2 0.41700 3.323170 1.530411 -2.542184
60 0 2 0.41700 3.802574 3.049282 -2.844435
61 0 1 -0.83400 1.201227 -3.873074 1.979232
62 0 2 0.41700 0.666072 -4.403011 1.263244
63 0 2 0.41700 1.518668 -4.606497 2.643697
64 0 1 -0.83400 1.656255 1.671444 2.585800
65 0 2 0.41700 2.558345 1.396868 2.334225
66 0 2 0.41700 1.332188 1.089240 3.372965
67 0 1 -0.83400 2.403906 -1.938370 -5.265845
68 0 2 0.41700 2.088628 -2.761173 -4.852894
69 0 2 0.41700 3.112550 -2.143084 -5.990367
70 0 1 -0.83400 6.671015 -0.695457 -1.582148
71 0 2 0.41700 5.710948 -0.796794 -1.184378
72 0 2 0.41700 6.545527 -0.771012 -2.574381
73 0 1 -0.83400 -5.424609 -1.825624 2.814190
74 0 2 0.41700 -4.617447 -2.210882 3.171264
75 0 2 0.41700 -5.776719 -2.412234 2.075929
76 0 1 -0.83400 1.150487 -4.096740 5.844391
77 0 2 0.41700 1.076286 -3.915393 6.837958
78 0 2 0.41700 0.183470 -4.044319 5.594055
79 0 1 -0.83400 2.061664 4.194185 3.777119
80 0 2 0.41700 1.882571 3.326557 3.243961
81 0 2 0.41700 1.683407 4.114458 4.646069
82 0 1 -0.83400 -2.311755 -4.122312 0.194948
83 0 2 0.41700 -1.444386 -4.631613 0.333538
84 0 2 0.41700 -2.118545 -3.162947 0.233986
85 0 1 -0.83400 1.118351 -3.252459 -1.395623
86 0 2 0.41700 0.435993 -2.622296 -1.064746
87 0 2 0.41700 1.972678 -3.141898 -0.956755
88 0 1 -0.83400 4.038733 -0.963636 -0.898121
89 0 2 0.41700 3.616635 -1.752805 -0.471089
90 0 2 0.41700 3.665491 -0.726014 -1.803310
91 0 1 -0.83400 -0.910973 -1.540333 -0.388194
92 0 2 0.41700 -1.741083 -1.200928 -0.798897
93 0 2 0.41700 -0.901836 -1.451834 0.541945
94 0 1 -0.83400 4.850315 2.494782 0.151704
95 0 2 0.41700 4.126910 2.456315 -0.566034
96 0 2 0.41700 5.642328 2.128654 -0.307363

Bonds

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

Angles

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