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lammps/examples/USER/misc/gle/data.h2o-smart
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LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.4 on Tue Aug 05 00:31:12 EDT 2014
192 atoms
128 bonds
64 angles
0 dihedrals
0 impropers
2 atom types
1 bond types
1 angle types
0 dihedral types
0 improper types
-0.160700 12.263700 xlo xhi
0.088670 12.513070 ylo yhi
-0.104992 12.319408 zlo zhi
Masses
1 15.999400 # O
2 1.008000 # H
Atoms # full
1 1 1 -1.112800 8.865130 6.503010 11.121500 # O
2 1 2 0.556400 8.520580 6.510690 12.010700 # H
3 1 2 0.556400 9.732920 6.095080 11.252600 # H
4 2 1 -1.112800 9.057870 9.808280 0.453392 # O
5 2 2 0.556400 8.226490 9.807820 -0.069800 # H
6 2 2 0.556400 9.803510 9.663050 -0.208053 # H
7 3 1 -1.112800 4.233750 5.283420 5.673040 # O
8 3 2 0.556400 3.609940 4.927770 5.028710 # H
9 3 2 0.556400 4.506350 6.135170 5.403380 # H
10 4 1 -1.112800 6.210960 12.255200 3.667540 # O
11 4 2 0.556400 6.203190 12.988556 4.301280 # H
12 4 2 0.556400 5.315370 12.213238 3.274570 # H
13 5 1 -1.112800 6.275240 1.053570 6.253780 # O
14 5 2 0.556400 5.974360 0.104128 6.328520 # H
15 5 2 0.556400 7.171460 1.060860 6.668600 # H
16 6 1 -1.112800 1.413870 8.608640 3.047230 # O
17 6 2 0.556400 1.361670 9.551560 3.309720 # H
18 6 2 0.556400 1.889760 8.168230 3.715680 # H
19 7 1 -1.112800 5.657890 7.278710 0.675859 # O
20 7 2 0.556400 5.220170 6.635890 0.022046 # H
21 7 2 0.556400 4.956600 7.815440 1.121120 # H
22 8 1 -1.112800 4.540490 5.624290 11.350300 # O
23 8 2 0.556400 4.956510 4.796040 11.676400 # H
24 8 2 0.556400 4.750030 5.536620 10.412400 # H
25 9 1 -1.112800 0.035729 6.794620 1.097950 # O
26 9 2 0.556400 0.764984 6.256710 0.729692 # H
27 9 2 0.556400 0.398995 7.264730 1.849450 # H
28 10 1 -1.112800 3.738790 11.789600 2.452560 # O
29 10 2 0.556400 3.256890 11.850800 3.289280 # H
30 10 2 0.556400 3.064120 12.136500 1.778280 # H
31 11 1 -1.112800 0.733014 8.956180 7.270280 # O
32 11 2 0.556400 0.723334 8.457920 8.118450 # H
33 11 2 0.556400 1.129240 8.333990 6.703650 # H
34 12 1 -1.112800 11.229600 5.419700 10.216400 # O
35 12 2 0.556400 11.257700 5.103210 9.245840 # H
36 12 2 0.556400 11.472200 4.626020 10.675700 # H
37 13 1 -1.112800 1.539670 4.958490 7.189480 # O
38 13 2 0.556400 1.878900 4.355830 7.898400 # H
39 13 2 0.556400 0.608435 4.871290 7.333760 # H
40 14 1 -1.112800 5.194700 12.585900 11.877400 # O
41 14 2 0.556400 4.461940 12.002400 11.789800 # H
42 14 2 0.556400 5.800990 12.245600 12.546000 # H
43 15 1 -1.112800 10.541200 2.760930 3.671840 # O
44 15 2 0.556400 11.379900 3.110720 3.527720 # H
45 15 2 0.556400 10.563000 2.456660 4.545780 # H
46 16 1 -1.112800 1.735430 7.179310 5.391120 # O
47 16 2 0.556400 1.912490 6.544840 6.054940 # H
48 16 2 0.556400 0.898627 6.824870 5.088220 # H
49 17 1 -1.112800 6.877010 9.701870 4.336910 # O
50 17 2 0.556400 7.706420 9.450460 3.962120 # H
51 17 2 0.556400 6.830650 10.663800 4.252280 # H
52 18 1 -1.112800 8.923860 10.150500 7.400990 # O
53 18 2 0.556400 9.602800 9.557930 7.035830 # H
54 18 2 0.556400 8.369470 9.565990 7.937380 # H
55 19 1 -1.112800 10.783800 1.901810 6.155600 # O
56 19 2 0.556400 10.112100 1.498190 6.720110 # H
57 19 2 0.556400 11.535100 1.720670 6.693580 # H
58 20 1 -1.112800 5.227830 4.006860 2.302480 # O
59 20 2 0.556400 6.032370 4.085210 2.819820 # H
60 20 2 0.556400 5.290180 3.534110 1.481430 # H
61 21 1 -1.112800 5.125500 6.303080 8.382970 # O
62 21 2 0.556400 5.806420 5.617560 8.363370 # H
63 21 2 0.556400 4.490420 6.026330 7.778310 # H
64 22 1 -1.112800 0.456225 1.612050 8.056750 # O
65 22 2 0.556400 -0.025900 1.631960 8.898430 # H
66 22 2 0.556400 0.669755 0.625552 7.930950 # H
67 23 1 -1.112800 8.782040 3.471990 0.076822 # O
68 23 2 0.556400 8.202080 3.783770 0.746958 # H
69 23 2 0.556400 8.289680 3.164470 -0.665500 # H
70 24 1 -1.112800 1.672550 11.525400 7.292890 # O
71 24 2 0.556400 2.516940 11.757200 7.647260 # H
72 24 2 0.556400 1.487570 10.628700 7.531310 # H
73 25 1 -1.112800 1.364380 1.590440 3.663260 # O
74 25 2 0.556400 1.547320 1.223950 2.810090 # H
75 25 2 0.556400 1.074800 0.873519 4.174980 # H
76 26 1 -1.112800 8.689780 0.747241 7.379040 # O
77 26 2 0.556400 8.349180 0.921581 8.253930 # H
78 26 2 0.556400 9.036230 -0.154800 7.321810 # H
79 27 1 -1.112800 4.073020 8.755140 6.871380 # O
80 27 2 0.556400 4.306480 9.677620 6.980050 # H
81 27 2 0.556400 3.814440 8.535430 7.766820 # H
82 28 1 -1.112800 0.498442 3.851310 2.444790 # O
83 28 2 0.556400 0.654284 3.038590 2.870310 # H
84 28 2 0.556400 1.085810 4.484760 2.771370 # H
85 29 1 -1.112800 1.632160 11.104300 4.639990 # O
86 29 2 0.556400 1.743950 11.223400 5.572490 # H
87 29 2 0.556400 0.716740 10.800100 4.534040 # H
88 30 1 -1.112800 11.501400 1.217000 10.514400 # O
89 30 2 0.556400 10.582200 0.941987 10.575700 # H
90 30 2 0.556400 11.606600 1.981940 11.138600 # H
91 31 1 -1.112800 7.555960 0.146718 1.260860 # O
92 31 2 0.556400 7.949870 -0.667300 1.043520 # H
93 31 2 0.556400 7.138220 -0.047500 2.115990 # H
94 32 1 -1.112800 6.878570 7.721550 6.541450 # O
95 32 2 0.556400 7.135770 8.376320 5.940780 # H
96 32 2 0.556400 5.970910 7.920750 6.721600 # H
97 33 1 -1.112800 7.982210 5.292580 6.003760 # O
98 33 2 0.556400 8.909520 5.411240 5.926560 # H
99 33 2 0.556400 7.652470 6.207230 6.044110 # H
100 34 1 -1.112800 5.616110 10.935500 6.811260 # O
101 34 2 0.556400 6.363500 10.479300 6.482600 # H
102 34 2 0.556400 5.919440 11.184400 7.657440 # H
103 35 1 -1.112800 1.790630 0.357214 1.054180 # O
104 35 2 0.556400 1.057720 -0.216500 0.738618 # H
105 35 2 0.556400 1.953810 1.002820 0.368886 # H
106 36 1 -1.112800 10.283000 6.567040 2.571750 # O
107 36 2 0.556400 9.663420 6.322490 1.952700 # H
108 36 2 0.556400 11.030100 6.486050 1.980270 # H
109 37 1 -1.112800 2.290660 2.508490 11.784300 # O
110 37 2 0.556400 2.307070 2.658020 10.827900 # H
111 37 2 0.556400 2.081570 3.326220 12.203200 # H
112 38 1 -1.112800 7.227130 2.546230 10.396400 # O
113 38 2 0.556400 6.387210 2.711920 10.860900 # H
114 38 2 0.556400 7.452090 3.339380 9.859950 # H
115 39 1 -1.112800 10.713300 8.703520 6.190950 # O
116 39 2 0.556400 10.819800 9.249690 5.391950 # H
117 39 2 0.556400 11.524100 8.799950 6.668930 # H
118 40 1 -1.112800 12.000900 11.351800 0.188623 # O
119 40 2 0.556400 11.848900 11.826300 -0.697100 # H
120 40 2 0.556400 11.560000 11.967800 0.744819 # H
121 41 1 -1.112800 7.613350 4.878920 8.986350 # O
122 41 2 0.556400 7.858040 5.206450 8.126690 # H
123 41 2 0.556400 8.153130 5.431090 9.580010 # H
124 42 1 -1.112800 9.399660 9.104240 3.193160 # O
125 42 2 0.556400 9.192160 9.329720 2.265890 # H
126 42 2 0.556400 9.746630 8.194570 3.038160 # H
127 43 1 -1.112800 6.110810 12.293200 9.256280 # O
128 43 2 0.556400 5.674220 12.030500 10.043000 # H
129 43 2 0.556400 6.211290 13.269039 9.193900 # H
130 44 1 -1.112800 8.977380 0.134346 10.851900 # O
131 44 2 0.556400 8.406550 -0.509500 10.478500 # H
132 44 2 0.556400 8.472070 0.738628 11.418100 # H
133 45 1 -1.112800 10.737500 6.125960 5.402620 # O
134 45 2 0.556400 10.814800 7.033850 5.668770 # H
135 45 2 0.556400 10.473200 5.989030 4.507260 # H
136 46 1 -1.112800 2.828860 5.338020 3.155120 # O
137 46 2 0.556400 3.115240 6.111620 3.566130 # H
138 46 2 0.556400 3.652960 4.901350 2.802110 # H
139 47 1 -1.112800 11.623100 8.822650 11.443800 # O
140 47 2 0.556400 11.819000 8.028750 11.942900 # H
141 47 2 0.556400 11.846900 9.639150 11.910200 # H
142 48 1 -1.112800 2.196920 5.192020 0.491763 # O
143 48 2 0.556400 2.397930 5.229040 1.410490 # H
144 48 2 0.556400 2.944260 5.694820 0.162800 # H
145 49 1 -1.112800 3.293400 9.113640 1.147790 # O
146 49 2 0.556400 3.487550 9.977400 1.432320 # H
147 49 2 0.556400 2.748220 8.848930 1.907350 # H
148 50 1 -1.112800 11.088800 11.001400 4.049660 # O
149 50 2 0.556400 10.878300 11.717500 3.452910 # H
150 50 2 0.556400 10.463700 10.416800 3.674780 # H
151 51 1 -1.112800 3.297820 10.609800 11.272100 # O
152 51 2 0.556400 2.695600 10.181300 11.864000 # H
153 51 2 0.556400 3.766060 9.889320 10.814000 # H
154 52 1 -1.112800 5.136170 2.839760 12.047300 # O
155 52 2 0.556400 4.182540 2.709670 11.986300 # H
156 52 2 0.556400 5.277560 1.871320 12.145200 # H
157 53 1 -1.112800 6.666230 9.750290 11.852900 # O
158 53 2 0.556400 6.315340 8.898120 12.198600 # H
159 53 2 0.556400 6.880880 9.588630 10.927400 # H
160 54 1 -1.112800 7.880750 4.211900 3.434410 # O
161 54 2 0.556400 7.759280 4.346270 4.378860 # H
162 54 2 0.556400 8.768200 3.904830 3.353740 # H
163 55 1 -1.112800 7.546130 8.662960 9.307760 # O
164 55 2 0.556400 7.028650 8.213840 8.622330 # H
165 55 2 0.556400 8.051960 7.927860 9.666640 # H
166 56 1 -1.112800 0.717537 7.543310 9.627180 # O
167 56 2 0.556400 0.228081 8.210400 10.105500 # H
168 56 2 0.556400 0.266932 6.740440 9.750090 # H
169 57 1 -1.112800 10.591100 0.623171 1.865850 # O
170 57 2 0.556400 10.652000 1.452080 2.386840 # H
171 57 2 0.556400 9.783430 0.698423 1.363370 # H
172 58 1 -1.112800 7.938210 5.958010 1.384490 # O
173 58 2 0.556400 7.761390 5.536490 2.192400 # H
174 58 2 0.556400 7.064090 6.249180 1.117290 # H
175 59 1 -1.112800 4.821800 3.105970 7.521330 # O
176 59 2 0.556400 5.280230 2.334520 7.062320 # H
177 59 2 0.556400 4.472030 3.743860 6.875430 # H
178 60 1 -1.112800 4.496900 8.048400 4.270050 # O
179 60 2 0.556400 3.940060 8.538270 4.870210 # H
180 60 2 0.556400 5.255640 8.647290 4.082050 # H
181 61 1 -1.112800 11.300500 4.664560 7.618120 # O
182 61 2 0.556400 11.339900 3.754300 7.379660 # H
183 61 2 0.556400 11.049300 5.095730 6.782970 # H
184 62 1 -1.112800 11.510900 3.596380 12.157800 # O
185 62 2 0.556400 12.128900 3.876530 12.911516 # H
186 62 2 0.556400 10.542300 3.585180 12.332377 # H
187 63 1 -1.112800 2.566340 3.003840 9.021310 # O
188 63 2 0.556400 3.424460 2.785510 8.628220 # H
189 63 2 0.556400 1.892970 2.412700 8.700380 # H
190 64 1 -1.112800 3.356960 8.132790 9.544550 # O
191 64 2 0.556400 2.459540 7.801110 9.736580 # H
192 64 2 0.556400 3.866730 7.387220 9.753740 # H
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 25 26
18 1 25 27
19 1 28 29
20 1 28 30
21 1 31 32
22 1 31 33
23 1 34 35
24 1 34 36
25 1 37 38
26 1 37 39
27 1 40 41
28 1 40 42
29 1 43 44
30 1 43 45
31 1 46 47
32 1 46 48
33 1 49 50
34 1 49 51
35 1 52 53
36 1 52 54
37 1 55 56
38 1 55 57
39 1 58 59
40 1 58 60
41 1 61 62
42 1 61 63
43 1 64 65
44 1 64 66
45 1 67 68
46 1 67 69
47 1 70 71
48 1 70 72
49 1 73 74
50 1 73 75
51 1 76 77
52 1 76 78
53 1 79 80
54 1 79 81
55 1 82 83
56 1 82 84
57 1 85 86
58 1 85 87
59 1 88 89
60 1 88 90
61 1 91 92
62 1 91 93
63 1 94 95
64 1 94 96
65 1 97 98
66 1 97 99
67 1 100 101
68 1 100 102
69 1 103 104
70 1 103 105
71 1 106 107
72 1 106 108
73 1 109 110
74 1 109 111
75 1 112 113
76 1 112 114
77 1 115 116
78 1 115 117
79 1 118 119
80 1 118 120
81 1 121 122
82 1 121 123
83 1 124 125
84 1 124 126
85 1 127 128
86 1 127 129
87 1 130 131
88 1 130 132
89 1 133 134
90 1 133 135
91 1 136 137
92 1 136 138
93 1 139 140
94 1 139 141
95 1 142 143
96 1 142 144
97 1 145 146
98 1 145 147
99 1 148 149
100 1 148 150
101 1 151 152
102 1 151 153
103 1 154 155
104 1 154 156
105 1 157 158
106 1 157 159
107 1 160 161
108 1 160 162
109 1 163 164
110 1 163 165
111 1 166 167
112 1 166 168
113 1 169 170
114 1 169 171
115 1 172 173
116 1 172 174
117 1 175 176
118 1 175 177
119 1 178 179
120 1 178 180
121 1 181 182
122 1 181 183
123 1 184 185
124 1 184 186
125 1 187 188
126 1 187 189
127 1 190 191
128 1 190 192
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 26 25 27
10 1 29 28 30
11 1 32 31 33
12 1 35 34 36
13 1 38 37 39
14 1 41 40 42
15 1 44 43 45
16 1 47 46 48
17 1 50 49 51
18 1 53 52 54
19 1 56 55 57
20 1 59 58 60
21 1 62 61 63
22 1 65 64 66
23 1 68 67 69
24 1 71 70 72
25 1 74 73 75
26 1 77 76 78
27 1 80 79 81
28 1 83 82 84
29 1 86 85 87
30 1 89 88 90
31 1 92 91 93
32 1 95 94 96
33 1 98 97 99
34 1 101 100 102
35 1 104 103 105
36 1 107 106 108
37 1 110 109 111
38 1 113 112 114
39 1 116 115 117
40 1 119 118 120
41 1 122 121 123
42 1 125 124 126
43 1 128 127 129
44 1 131 130 132
45 1 134 133 135
46 1 137 136 138
47 1 140 139 141
48 1 143 142 144
49 1 146 145 147
50 1 149 148 150
51 1 152 151 153
52 1 155 154 156
53 1 158 157 159
54 1 161 160 162
55 1 164 163 165
56 1 167 166 168
57 1 170 169 171
58 1 173 172 174
59 1 176 175 177
60 1 179 178 180
61 1 182 181 183
62 1 185 184 186
63 1 188 187 189
64 1 191 190 192
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