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solvated_molecule.lmp
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Title
2718 atoms
1818 bonds
936 angles
66 dihedrals
0 impropers
4 atom types
3 bond types
3 angle types
5 dihedral types
-2.245070925 27.75492908 xlo xhi
-2.430179252 27.56982075 ylo yhi
-1.42830039 28.57169961 zlo zhi
0.0 0.0 0.0 xy xz yz
Masses
1 12.01078
2 1.007947
3 15.99943
4 1.007947
Pair Coeffs
1 0.10884061 3.3795318
2 0.015779483 2.6445434
3 0.163406 3.1742704
4 0 1.7817974
Bond Coeffs
1 harmonic 215.30139056395 1.533627603844
2 harmonic 357.8191474159 1.094206460752
3 harmonic 538.350794015 0.9752301008088
Angle Coeffs
1 harmonic 66.75631831595 109.9380527584
2 harmonic 36.776637850755 108.3543135269
3 harmonic 119.8958895535 112.8736161145
Dihedral Coeffs
1 fourier 1 0.3549667638131 3 0
2 fourier 1 0.2399307824079 2 180
3 fourier 1 0.9156101580834 1 180
4 fourier 1 0.0985377828486 3 0
5 fourier 1 0.2279946533057 3 0
Atoms
1 1 1 -0.0764 1.1090745 0.88484919 -0.15026654
2 1 1 -0.0764 -0.29330989 1.3786629 -0.37375139
3 1 1 -0.0764 -1.2286063 0.58356637 0.49499465
4 1 1 -0.0764 -1.1914228 -0.84425563 -0.034563005
5 1 1 -0.0764 0.16704585 -1.3845138 0.39897933
6 1 1 -0.0764 1.2468136 -0.60525563 -0.28870494
7 1 2 0.0382 1.7689315 1.3273862 -0.9401787
8 1 2 0.0382 1.5369011 1.2657942 0.81321022
9 1 2 0.0382 -0.32116732 2.4496373 -0.13172216
10 1 2 0.0382 -0.55628765 1.1491688 -1.4283004
11 1 2 0.0382 -2.2450709 0.98818088 0.56063782
12 1 2 0.0382 -0.80005841 0.53645259 1.5114915
13 1 2 0.0382 -1.1712041 -0.84017787 -1.149061
14 1 2 0.0382 -2.0248037 -1.4430387 0.34658519
15 1 2 0.0382 0.22984234 -2.4301793 0.059865882
16 1 2 0.0382 0.24746944 -1.2815005 1.5022336
17 1 2 0.0382 1.291936 -0.853279 -1.3572276
18 1 2 0.0382 2.2339168 -0.88149797 0.16577751
19 2 3 -0.89517 18.549 18.778999 10.218
20 2 4 0.447585 17.841 18.343 9.7010002
21 2 4 0.447585 19.441 18.57 9.8649998
22 3 3 -0.89517 8.5109997 21.450003 17.240999
23 3 4 0.447585 7.868 22.179001 17.362
24 3 4 0.447585 8.0649996 20.584 17.118
25 4 3 -0.89517 15.371 23.396999 9.3789997
26 4 4 0.447585 15.852001 23.540001 10.220001
27 4 4 0.447585 15.863 23.756001 8.6090002
28 5 3 -0.89517 28.441999 8.8079996 16.378
29 5 4 0.447585 28.296001 9.7749996 16.42
30 5 4 0.447585 29.396999 8.5819998 16.356001
31 6 3 -0.89517 24.695999 19.174 17.046
32 6 4 0.447585 23.718002 19.215 17.084999
33 6 4 0.447585 25.079 19.969999 16.618
34 7 3 -0.89517 15.537 27.378002 14.764
35 7 4 0.447585 15.315 26.447001 14.552001
36 7 4 0.447585 14.763 27.972 14.657001
37 8 3 -0.89517 17.073 17.705999 13.466
38 8 4 0.447585 16.288 17.176001 13.22
39 8 4 0.447585 17.871 17.146999 13.584
40 9 3 -0.89517 10.453 19.746 22.905003
41 9 4 0.447585 10.466 20.003002 23.85
42 9 4 0.447585 10.703 18.805 22.777002
43 10 3 -0.89517 27.67 10.076 2.8210001
44 10 4 0.447585 26.718002 10.209 3.0109999
45 10 4 0.447585 28.177002 9.8500004 3.6310003
46 11 3 -0.89517 11.495 16.629 11.364001
47 11 4 0.447585 10.726 16.122 11.698
48 11 4 0.447585 11.567 17.509001 11.793001
49 12 3 -0.89517 10.735001 4.7870002 27.502001
50 12 4 0.447585 11.575001 5.23 27.26
51 12 4 0.447585 10.41 5.0749998 28.382999
52 13 3 -0.89517 1.6680001 28.451002 22.312
53 13 4 0.447585 1.064 27.771 22.676001
54 13 4 0.447585 1.178 29.174002 21.864002
55 14 3 -0.89517 8.8780003 25.256002 9.5459995
56 14 4 0.447585 8.4809999 24.556999 8.9870005
57 14 4 0.447585 9.8570004 25.275 9.4689999
58 15 3 -0.89517 26.219002 5.369 23.625
59 15 4 0.447585 25.472 5.1310005 24.212
60 15 4 0.447585 26.733999 4.5809999 23.349001
61 16 3 -0.89517 12.875 17.740999 1.072
62 16 4 0.447585 12.461 18 1.921
63 16 4 0.447585 13.433 18.459999 0.70200002
64 17 3 -0.89517 15.147 23.197001 7.2480006
65 17 4 0.447585 15.555 22.334999 7.026
66 17 4 0.447585 14.167 23.165001 7.1880002
67 18 3 -0.89517 9.5710001 5.0480003 22.211
68 18 4 0.447585 9.6260004 4.0749998 22.306999
69 18 4 0.447585 8.6470003 5.3710003 22.285999
70 19 3 -0.89517 8.4200001 5.9450002 16.084999
71 19 4 0.447585 9.3579998 6.0110002 16.357
72 19 4 0.447585 8.2670002 5.191 15.476
73 20 3 -0.89517 11.257 17.923 19.285
74 20 4 0.447585 10.871 17.471001 18.506001
75 20 4 0.447585 10.744 17.743 20.103001
76 21 3 -0.89517 21.507999 23.963001 17.030001
77 21 4 0.447585 20.664001 23.700001 16.608999
78 21 4 0.447585 21.977001 23.195 17.422001
79 22 3 -0.89517 14.708 28.083 1.9880002
80 22 4 0.447585 15.598001 27.681999 2.079
81 22 4 0.447585 14.345001 28.366001 2.8550003
82 23 3 -0.89517 9.0389996 21.339001 23.213001
83 23 4 0.447585 9.283 21.666 22.322002
84 23 4 0.447585 8.8030005 20.386 23.201
85 24 3 -0.89517 12.714 12.133001 7.1799998
86 24 4 0.447585 13.595 11.844 6.868
87 24 4 0.447585 12.727001 13.058 7.5110002
88 25 3 -0.89517 11.038 6.9099998 11.515001
89 25 4 0.447585 11.845001 6.3790007 11.674
90 25 4 0.447585 11.126001 7.8240004 11.863001
91 26 3 -0.89517 13.383001 16.162001 1.507
92 26 4 0.447585 13.647001 15.666 2.309
93 26 4 0.447585 13.064001 15.565 0.796
94 27 3 -0.89517 19.959 14.366001 24.426001
95 27 4 0.447585 20.351999 13.479 24.292
96 27 4 0.447585 18.981001 14.325 24.509001
97 28 3 -0.89517 3.2909999 1.8300002 11.097001
98 28 4 0.447585 3.931 1.141 10.825
99 28 4 0.447585 3.7119999 2.7149999 11.164
100 29 3 -0.89517 24.207001 27.232 4.2540002
101 29 4 0.447585 23.979 26.488001 3.6600003
102 29 4 0.447585 23.415001 27.755001 4.507
103 30 3 -0.89517 1.8870001 24.160002 6.0689998
104 30 4 0.447585 1.08 23.606003 6.0980005
105 30 4 0.447585 2.7049999 23.617001 6.0619998
106 31 3 -0.89517 12.636 13.324001 21.198002
107 31 4 0.447585 12.753 12.358 21.310001
108 31 4 0.447585 11.744001 13.548001 20.854
109 32 3 -0.89517 2.5350001 23.16 6.3630004
110 32 4 0.447585 1.5930002 23.370001 6.526
111 32 4 0.447585 2.882 22.506001 7.0090003
112 33 3 -0.89517 6.1589999 22.163 1.275
113 33 4 0.447585 6.0330005 21.972 0.32300001
114 33 4 0.447585 6.671 21.457003 1.7260001
115 34 3 -0.89517 17.5 11.085 14.246
116 34 4 0.447585 17.129999 11.984 14.133
117 34 4 0.447585 18.457001 11.107 14.467
118 35 3 -0.89517 10.801 15.178001 13.666
119 35 4 0.447585 10.341 16.042 13.62
120 35 4 0.447585 10.2 14.458 13.956001
121 36 3 -0.89517 18.615 28.799999 11.724
122 36 4 0.447585 18.627001 27.898003 11.342
123 36 4 0.447585 19.437 29.295002 11.52
124 37 3 -0.89517 5.7170005 14.339 24.094
125 37 4 0.447585 4.8899999 14.851 23.985003
126 37 4 0.447585 5.5890007 13.387001 23.892
127 38 3 -0.89517 25.889 21.360001 27.732
128 38 4 0.447585 26.643 21.879002 27.383001
129 38 4 0.447585 25.044001 21.857002 27.672003
130 39 3 -0.89517 27.431 10.653 23.302
131 39 4 0.447585 28.298 10.349001 22.962999
132 39 4 0.447585 26.751001 9.9460001 23.256001
133 40 3 -0.89517 21.926001 12.583 15.223
134 40 4 0.447585 22.692001 12.5 15.827
135 40 4 0.447585 22.186001 12.465 14.284
136 41 3 -0.89517 7.9130001 15.406 28.972
137 41 4 0.447585 7.3559999 15.631 28.199001
138 41 4 0.447585 8.2340002 16.208 29.438
139 42 3 -0.89517 20.660999 12.03 17.249001
140 42 4 0.447585 20.481003 11.077 17.112
141 42 4 0.447585 19.958 12.463001 17.778999
142 43 3 -0.89517 15.406 26.961 6.0139999
143 43 4 0.447585 16.122 27.405003 6.513
144 43 4 0.447585 14.896001 27.594002 5.4640002
145 44 3 -0.89517 9.4029999 21.445 4.7410002
146 44 4 0.447585 9.0830002 20.621002 4.3200002
147 44 4 0.447585 8.717 22.148001 4.7379999
148 45 3 -0.89517 28.559999 17.712999 28.514002
149 45 4 0.447585 28.681 18.337999 29.258001
150 45 4 0.447585 27.632 17.396999 28.448
151 46 3 -0.89517 16.747999 27.983 16.672001
152 46 4 0.447585 16.813999 28.059002 17.646
153 46 4 0.447585 15.916 28.377001 16.329
154 47 3 -0.89517 26.927002 21.332001 19.771
155 47 4 0.447585 26.058002 21.774002 19.868999
156 47 4 0.447585 27.347 21.154001 20.639999
157 48 3 -0.89517 8.5059996 4.848 17.305
158 48 4 0.447585 8.9530001 4.0549998 16.945
159 48 4 0.447585 9.0740004 5.3280001 17.945999
160 49 3 -0.89517 18.070999 15.261001 25.736
161 49 4 0.447585 17.4 14.766001 26.249001
162 49 4 0.447585 18.986 15.021 26.002003
163 50 3 -0.89517 12.994001 24.556 3.0940003
164 50 4 0.447585 13.085001 23.587 2.9820001
165 50 4 0.447585 13.82 25.031002 2.8610001
166 51 3 -0.89517 17.641001 8.8330002 1.046
167 51 4 0.447585 17.856001 7.8780003 1.062
168 51 4 0.447585 18.257999 9.3570004 1.603
169 52 3 -0.89517 12.512001 9.3839998 22.198999
170 52 4 0.447585 11.587 9.1929998 22.459
171 52 4 0.447585 12.648 10.337 22.006001
172 53 3 -0.89517 6.698 5.2090001 14.6
173 53 4 0.447585 6.5050001 5.704 15.423001
174 53 4 0.447585 7.5640006 4.7490001 14.644001
175 54 3 -0.89517 15.668 23.703001 28.431
176 54 4 0.447585 15.478 24.1 29.305
177 54 4 0.447585 16.025 24.363001 27.798002
178 55 3 -0.89517 12.315001 24.66 8.0179996
179 55 4 0.447585 12.767 25.226 8.6780005
180 55 4 0.447585 12.874001 24.503 7.2259998
181 56 3 -0.89517 5.3590007 14.149 28.873001
182 56 4 0.447585 5.6129999 13.851 27.975002
183 56 4 0.447585 4.6020002 13.635 29.229
184 57 3 -0.89517 9.0410004 6.1000004 10.422
185 57 4 0.447585 9.1859999 7.0310001 10.690001
186 57 4 0.447585 9.1879997 5.9680004 9.4610004
187 58 3 -0.89517 2.7019999 19.833 20.042999
188 58 4 0.447585 3.1159999 19.913 20.927
189 58 4 0.447585 1.8710001 20.351999 19.979
190 59 3 -0.89517 0.91100001 0.89200008 21.524
191 59 4 0.447585 1.6610001 1.5180001 21.454
192 59 4 0.447585 0.85699999 0.48500001 22.416
193 60 3 -0.89517 18.086 22 8.4499998
194 60 4 0.447585 18.896 22.511999 8.651
195 60 4 0.447585 17.333 22.583 8.21
196 61 3 -0.89517 25.091 24.416 21.428001
197 61 4 0.447585 24.576 23.583 21.448
198 61 4 0.447585 26.056999 24.247999 21.374001
199 62 3 -0.89517 5.52 22.121 1.089
200 62 4 0.447585 6.3569999 21.613003 1.119
201 62 4 0.447585 4.756 21.586 1.393
202 63 3 -0.89517 28.861 12.792 28.461
203 63 4 0.447585 28.113001 12.178 28.615
204 63 4 0.447585 28.570002 13.73 28.459999
205 64 3 -0.89517 4.3730001 28.648003 13.208
206 64 4 0.447585 5.2890005 28.387001 13.437
207 64 4 0.447585 3.9300001 29.115999 13.949001
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