CoreDev
/
CMMDE
4
1
Fork 0
Code Issues 2 Pull Requests Packages Projects Releases Wiki Activity
A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
47 Commits
1 Branch
0 Tags
31 MiB
Tag: Branch: Tree: b179cb1f37
Branches Tags
${ item.name }
Create tag ${ searchTerm }
Create branch ${ searchTerm }
from 'b179cb1f37'
${ noResults }
CMMDE/examples/larutan/UreaAirAmonia/SistemLarutan/system_GMX.gro

436 lines
19 KiB
Raw Normal View History Unescape

First launching
2 years ago
system_GMX.gro created by acpype (Rev: 0) on Tue Jun 7 16:54:15 2022
432
1 SLV O 1 -0.646 -0.831 -0.809
1 SLV H 2 -0.561 -0.866 -0.782
1 SLV H1 3 -0.632 -0.743 -0.843
2 SLV O 4 -0.727 0.062 -0.726
2 SLV H 5 -0.648 0.096 -0.768
2 SLV H1 6 -0.799 0.071 -0.788
3 SLV O 7 -0.825 -0.390 -0.941
3 SLV H 8 -0.799 -0.483 -0.942
3 SLV H1 9 -0.746 -0.339 -0.925
4 SLV O 10 -0.708 -0.237 0.020
4 SLV H 11 -0.745 -0.290 0.090
4 SLV H1 12 -0.615 -0.261 0.013
5 SLV O 13 -0.423 0.206 0.214
5 SLV H 14 -0.391 0.221 0.125
5 SLV H1 15 -0.417 0.112 0.231
6 SLV O 16 -1.006 -0.850 -0.090
6 SLV H 17 -1.062 -0.925 -0.113
6 SLV H1 18 -1.063 -0.774 -0.080
7 SLV O 19 0.683 0.371 0.776
7 SLV H 20 0.631 0.451 0.788
7 SLV H1 21 0.758 0.395 0.722
8 SLV O 22 0.799 0.341 -0.140
8 SLV H 23 0.752 0.382 -0.067
8 SLV H1 24 0.868 0.401 -0.167
9 SLV O 25 0.038 0.385 -0.150
9 SLV H 26 0.056 0.446 -0.078
9 SLV H1 27 0.111 0.393 -0.213
10 SLV O 28 -0.331 0.134 -1.062
10 SLV H 29 -0.324 0.229 -1.052
10 SLV H1 30 -0.255 0.096 -1.018
11 SLV O 31 0.268 -0.810 0.594
11 SLV H 32 0.344 -0.862 0.565
11 SLV H1 33 0.299 -0.721 0.610
12 SLV O 34 -0.075 0.712 0.826
12 SLV H 35 -0.168 0.734 0.819
12 SLV H1 36 -0.035 0.731 0.741
13 SLV O 37 -0.511 -0.239 0.862
13 SLV H 38 -0.568 -0.162 0.852
13 SLV H1 39 -0.569 -0.315 0.870
14 SLV O 40 0.646 -0.639 0.013
14 SLV H 41 0.729 -0.596 -0.007
14 SLV H1 42 0.658 -0.732 -0.004
15 SLV O 43 1.037 -0.889 -0.686
15 SLV H 44 0.951 -0.930 -0.702
15 SLV H1 45 1.048 -0.882 -0.591
16 SLV O 46 -0.904 0.958 0.840
16 SLV H 47 -0.951 0.886 0.798
16 SLV H1 48 -0.838 0.920 0.899
17 SLV O 49 0.441 -0.532 0.957
17 SLV H 50 0.534 -0.510 0.965
17 SLV H1 51 0.392 -0.456 0.989
18 SLV O 52 0.392 0.378 1.005
18 SLV H 53 0.357 0.306 0.952
18 SLV H1 54 0.455 0.341 1.067
19 SLV O 55 0.377 0.416 0.208
19 SLV H 56 0.329 0.407 0.291
19 SLV H1 57 0.342 0.493 0.164
20 SLV O 58 -0.620 0.678 -0.787
20 SLV H 59 -0.532 0.659 -0.822
20 SLV H1 60 -0.682 0.627 -0.839
21 SLV O 61 -0.278 -0.980 -0.265
21 SLV H 62 -0.329 -0.899 -0.276
21 SLV H1 63 -0.318 -1.045 -0.323
22 SLV O 64 -0.997 0.042 0.711
22 SLV H 65 -0.957 0.122 0.678
22 SLV H1 66 -0.973 -0.029 0.651
23 SLV O 67 0.231 0.960 -0.523
23 SLV H 68 0.244 1.050 -0.494
23 SLV H1 69 0.315 0.929 -0.557
24 SLV O 70 -0.757 -0.929 0.296
24 SLV H 71 -0.714 -0.855 0.341
24 SLV H1 72 -0.849 -0.905 0.285
25 SLV O 73 -0.879 0.508 0.493
25 SLV H 74 -0.965 0.464 0.492
25 SLV H1 75 -0.891 0.594 0.454
26 SLV O 76 0.362 0.878 0.137
26 SLV H 77 0.267 0.880 0.127
26 SLV H1 78 0.401 0.888 0.050
27 SLV O 79 -1.049 -0.755 -0.454
27 SLV H 80 -1.061 -0.825 -0.518
27 SLV H1 81 -1.003 -0.793 -0.378
28 SLV O 82 -0.004 0.966 -0.914
28 SLV H 83 -0.008 1.062 -0.922
28 SLV H1 84 0.008 0.930 -1.002
29 SLV O 85 -0.364 -0.767 0.904
29 SLV H 86 -0.452 -0.788 0.935
29 SLV H1 87 -0.347 -0.820 0.826
30 SLV O 88 0.156 -1.006 0.787
30 SLV H 89 0.219 -1.061 0.833
30 SLV H1 90 0.111 -1.061 0.723
31 SLV O 91 0.527 -0.142 0.947
31 SLV H 92 0.514 -0.098 0.863
31 SLV H1 93 0.446 -0.132 0.997
32 SLV O 94 -0.221 -0.301 -0.369
32 SLV H 95 -0.236 -0.206 -0.373
32 SLV H1 96 -0.291 -0.344 -0.417
33 SLV O 97 -0.384 -0.144 -0.941
33 SLV H 98 -0.396 -0.144 -1.037
33 SLV H1 99 -0.470 -0.128 -0.902
34 SLV O 100 0.431 0.854 -1.003
34 SLV H 101 0.379 0.788 -0.956
34 SLV H1 102 0.464 0.915 -0.937
35 SLV O 103 0.564 0.003 0.310
35 SLV H 104 0.580 -0.069 0.248
35 SLV H1 105 0.641 0.060 0.307
36 SLV O 106 -0.089 0.359 -0.991
36 SLV H 107 -0.084 0.394 -0.902
36 SLV H1 108 -0.071 0.433 -1.051
37 SLV O 109 0.881 1.040 -0.889
37 SLV H 110 0.803 1.062 -0.837
37 SLV H1 111 0.957 1.055 -0.833
38 SLV O 112 -0.565 0.416 -0.693
38 SLV H 113 -0.567 0.362 -0.772
38 SLV H1 114 -0.648 0.402 -0.646
39 SLV O 115 0.871 0.820 -0.588
39 SLV H 116 0.838 0.796 -0.501
39 SLV H1 117 0.814 0.889 -0.622
40 SLV O 118 -0.446 0.489 0.784
40 SLV H 119 -0.383 0.543 0.831
40 SLV H1 120 -0.428 0.499 0.690
41 SLV O 121 -0.528 0.804 -0.009
41 SLV H 122 -0.601 0.865 -0.021
41 SLV H1 123 -0.565 0.720 0.017
42 SLV O 124 -0.510 0.874 -0.411
42 SLV H 125 -0.558 0.945 -0.368
42 SLV H1 126 -0.447 0.915 -0.471
43 SLV O 127 0.070 -0.970 0.274
43 SLV H 128 0.049 -1.049 0.223
43 SLV H1 129 0.106 -0.998 0.358
44 SLV O 130 -0.365 -0.477 1.062
44 SLV H 131 -0.422 -0.515 0.995
44 SLV H1 132 -0.276 -0.510 1.046
45 SLV O 133 0.991 -0.830 1.014
45 SLV H 134 1.045 -0.900 0.976
45 SLV H1 135 1.050 -0.771 1.061
46 SLV O 136 0.430 0.376 0.553
46 SLV H 137 0.375 0.455 0.559
46 SLV H1 138 0.513 0.403 0.513
47 SLV O 139 -0.964 -0.201 1.001
47 SLV H 140 -0.954 -0.179 0.908
47 SLV H1 141 -0.948 -0.121 1.051
48 SLV O 142 0.554 -0.757 -0.352
48 SLV H 143 0.473 -0.809 -0.357
48 SLV H1 144 0.528 -0.664 -0.356
49 SLV O 145 -0.624 -0.088 0.543
49 SLV H 146 -0.667 -0.156 0.595
49 SLV H1 147 -0.663 -0.089 0.456
50 SLV O 148 0.564 0.429 -0.469
50 SLV H 149 0.510 0.418 -0.390
50 SLV H1 150 0.563 0.522 -0.492
51 SLV O 151 0.292 -0.775 0.301
51 SLV H 152 0.333 -0.857 0.273
51 SLV H1 153 0.362 -0.716 0.330
52 SLV O 154 -0.385 -0.378 0.537
52 SLV H 155 -0.327 -0.450 0.510
52 SLV H1 156 -0.470 -0.393 0.496
53 SLV O 157 -0.314 0.889 -0.743
53 SLV H 158 -0.377 0.951 -0.779
53 SLV H1 159 -0.261 0.936 -0.678
54 SLV O 160 0.603 -0.490 0.523
54 SLV H 161 0.536 -0.556 0.542
54 SLV H1 162 0.598 -0.470 0.429
55 SLV O 163 -0.469 0.494 0.323
55 SLV H 164 -0.484 0.526 0.412
55 SLV H1 165 -0.546 0.443 0.298
56 SLV O 166 0.592 -0.314 -0.034
56 SLV H 167 0.606 -0.330 0.059
56 SLV H1 168 0.555 -0.394 -0.072
57 SLV O 169 -0.056 -0.458 -0.763
57 SLV H 170 -0.063 -0.373 -0.808
57 SLV H1 171 0.032 -0.491 -0.778
58 SLV O 172 0.095 1.034 0.467
58 SLV H 173 0.119 0.942 0.477
58 SLV H1 174 -0.001 1.039 0.465
59 SLV O 175 -0.254 0.323 -0.299
59 SLV H 176 -0.337 0.276 -0.289
59 SLV H1 177 -0.257 0.399 -0.240
60 SLV O 178 0.465 -0.984 -0.660
60 SLV H 179 0.428 -1.065 -0.625
60 SLV H1 180 0.429 -0.971 -0.747
61 SLV O 181 1.008 -0.706 0.445
61 SLV H 182 1.065 -0.779 0.469
61 SLV H1 183 1.027 -0.633 0.504
62 SLV O 184 0.412 0.364 -0.070
62 SLV H 185 0.339 0.301 -0.063
62 SLV H1 186 0.483 0.319 -0.116
63 SLV O 187 -0.253 -0.571 -0.208
63 SLV H 188 -0.218 -0.618 -0.132
63 SLV H1 189 -0.304 -0.497 -0.175
64 SLV O 190 -0.623 -0.228 -0.458
64 SLV H 191 -0.671 -0.171 -0.518
64 SLV H1 192 -0.534 -0.240 -0.494
65 SLV O 193 0.654 -0.765 -0.612
65 SLV H 194 0.703 -0.847 -0.617
65 SLV H1 195 0.715 -0.696 -0.586
66 SLV O 196 0.730 0.652 -0.111
66 SLV H 197 0.794 0.723 -0.099
66 SLV H1 198 0.645 0.685 -0.079
67 SLV O 199 -0.815 0.443 0.801
67 SLV H 200 -0.808 0.400 0.887
67 SLV H1 201 -0.800 0.537 0.815
68 SLV O 202 -0.088 -0.772 0.902
68 SLV H 203 -0.017 -0.802 0.961
68 SLV H1 204 -0.089 -0.676 0.905
69 SLV O 205 0.675 1.023 -0.114
69 SLV H 206 0.661 0.957 -0.046
69 SLV H1 207 0.590 1.065 -0.131
70 SLV O 208 -0.591 0.822 0.712
70 SLV H 209 -0.669 0.854 0.665
70 SLV H1 210 -0.552 0.753 0.658
71 SLV O 211 0.853 0.971 0.590
71 SLV H 212 0.786 0.904 0.580
71 SLV H1 213 0.898 0.954 0.673
72 SLV O 214 -0.436 -0.480 -0.777
72 SLV H 215 -0.413 -0.444 -0.691
72 SLV H1 216 -0.385 -0.560 -0.789
73 SLV O 217 -0.488 1.030 0.391
73 SLV H 218 -0.457 1.062 0.477
73 SLV H1 219 -0.444 0.946 0.375
74 SLV O 220 -0.089 -0.082 0.570
74 SLV H 221 -0.072 -0.163 0.618
74 SLV H1 222 -0.007 -0.033 0.565
75 SLV O 223 0.110 -0.527 -0.483
75 SLV H 224 0.185 -0.492 -0.434
75 SLV H1 225 0.032 -0.482 -0.450
76 SLV O 226 -0.992 -0.298 -0.160
76 SLV H 227 -0.954 -0.344 -0.085
76 SLV H1 228 -0.953 -0.337 -0.239
77 SLV O 229 0.699 0.170 0.967
77 SLV H 230 0.608 0.145 0.950
77 SLV H1 231 0.705 0.194 1.060
78 SLV O 232 0.290 -0.789 1.030
78 SLV H 233 0.242 -0.707 1.039
78 SLV H1 234 0.232 -0.859 1.062
79 SLV O 235 0.712 0.659 -1.060
79 SLV H 236 0.778 0.610 -1.011
79 SLV H1 237 0.634 0.604 -1.064
80 SLV O 238 -0.717 -0.704 0.070
80 SLV H 239 -0.806 -0.705 0.033
80 SLV H1 240 -0.676 -0.788 0.049
81 SLV O 241 0.897 0.137 0.508
81 SLV H 242 0.984 0.175 0.517
81 SLV H1 243 0.834 0.201 0.542
82 SLV O 244 -0.460 -0.505 -1.066
82 SLV H 245 -0.493 -0.591 -1.040
82 SLV H1 246 -0.534 -0.444 -1.064
83 SLV O 247 0.029 -0.424 0.741
83 SLV H 248 0.068 -0.512 0.745
83 SLV H1 249 0.004 -0.400 0.831
84 SLV O 250 0.055 0.375 0.446
84 SLV H 251 0.106 0.433 0.503
84 SLV H1 252 -0.038 0.392 0.464
85 SLV O 253 -0.396 -0.813 -0.568
85 SLV H 254 -0.419 -0.720 -0.569
85 SLV H1 255 -0.460 -0.858 -0.513
86 SLV O 256 -0.142 0.156 0.862
86 SLV H 257 -0.213 0.216 0.839
86 SLV H1 258 -0.120 0.171 0.954
87 SLV O 259 -0.239 -0.731 -0.973
87 SLV H 260 -0.302 -0.788 -0.929
87 SLV H1 261 -0.259 -0.733 -1.066
88 SLV O 262 0.674 0.962 0.260
88 SLV H 263 0.583 0.988 0.267
88 SLV H1 264 0.723 1.037 0.224
89 SLV O 265 -0.958 -0.963 -0.997
89 SLV H 266 -0.896 -1.021 -1.042
89 SLV H1 267 -0.977 -0.891 -1.057
90 SLV O 268 -0.329 -0.259 0.013
90 SLV H 269 -0.239 -0.270 -0.018
90 SLV H1 270 -0.357 -0.171 -0.014
91 SLV O 271 0.103 -0.172 -0.096
91 SLV H 272 0.055 -0.157 -0.178
91 SLV H1 273 0.161 -0.097 -0.082
92 SLV O 274 -0.272 0.704 0.112
92 SLV H 275 -0.292 0.614 0.140
92 SLV H1 276 -0.180 0.721 0.136
93 SLV O 277 0.751 -0.048 -0.115
93 SLV H 278 0.659 -0.053 -0.088
93 SLV H1 279 0.795 -0.127 -0.083
94 SLV O 280 -0.079 -0.725 0.244
94 SLV H 281 -0.026 -0.646 0.260
94 SLV H1 282 -0.107 -0.722 0.152
95 SLV O 283 0.050 -0.468 -0.087
95 SLV H 284 -0.025 -0.442 -0.033
95 SLV H1 285 0.028 -0.447 -0.178
96 SLV O 286 -0.595 -0.490 -0.203
96 SLV H 287 -0.680 -0.532 -0.188
96 SLV H1 288 -0.612 -0.408 -0.250
97 SLV O 289 -0.396 0.168 -0.596
97 SLV H 290 -0.368 0.150 -0.687
97 SLV H1 291 -0.323 0.145 -0.539
98 SLV O 292 0.739 -0.414 0.759
98 SLV H 293 0.763 -0.406 0.851
98 SLV H1 294 0.798 -0.478 0.719
99 SLV O 295 0.348 -0.276 -0.257
99 SLV H 296 0.314 -0.327 -0.184
99 SLV H1 297 0.379 -0.192 -0.222
100 SLV O 298 -0.133 0.163 0.283
100 SLV H 299 -0.038 0.156 0.296
100 SLV H1 300 -0.175 0.130 0.362
101 URA C 301 0.068 0.602 -0.643
101 URA O 302 0.009 0.508 -0.594
101 URA N 303 0.190 0.590 -0.703
101 URA N1 304 0.017 0.729 -0.642
101 URA H 305 0.232 0.499 -0.705
101 URA H1 306 0.239 0.667 -0.743
101 URA H2 307 -0.072 0.743 -0.600
101 URA H3 308 0.065 0.807 -0.683
102 URA C 309 0.167 -0.006 -0.462
102 URA O 310 0.078 0.073 -0.440
102 URA N 311 0.144 -0.138 -0.484
102 URA N1 312 0.298 0.031 -0.466
102 URA H 313 0.049 -0.171 -0.482
102 URA H1 314 0.218 -0.204 -0.502
102 URA H2 315 0.321 0.127 -0.450
102 URA H3 316 0.373 -0.034 -0.484
103 URA C 317 0.309 -0.694 -0.034
103 URA O 318 0.400 -0.690 -0.114
103 URA N 319 0.233 -0.806 -0.015
103 URA N1 320 0.273 -0.588 0.044
103 URA H 321 0.254 -0.887 -0.070
103 URA H1 322 0.157 -0.810 0.050
103 URA H2 323 0.326 -0.503 0.034
103 URA H3 324 0.198 -0.591 0.110
104 URA C 325 1.009 -0.869 0.004
104 URA O 326 1.068 -0.764 -0.006
104 URA N 327 0.955 -0.913 0.122
104 URA N1 328 0.991 -0.954 -0.101
104 URA H 329 0.965 -0.854 0.202
104 URA H1 330 0.905 -1.000 0.130
104 URA H2 331 1.029 -0.927 -0.190
104 URA H3 332 0.942 -1.041 -0.094
105 URA C 333 -0.020 -0.159 0.232
105 URA O 334 -0.093 -0.093 0.162
105 URA N 335 0.114 -0.135 0.242
105 URA N1 336 -0.063 -0.265 0.307
105 URA H 337 0.152 -0.058 0.189
105 URA H1 338 0.176 -0.189 0.300
105 URA H2 339 -0.161 -0.287 0.303
105 URA H3 340 -0.003 -0.320 0.365
106 URA C 341 0.463 0.736 0.909
106 URA O 342 0.465 0.670 0.808
106 URA N 343 0.577 0.768 0.978
106 URA N1 344 0.348 0.786 0.962
106 URA H 345 0.664 0.733 0.943
106 URA H1 346 0.576 0.823 1.062
106 URA H2 347 0.262 0.766 0.915
106 URA H3 348 0.346 0.842 1.046
107 URA C 349 -0.415 -0.668 0.130
107 URA O 350 -0.409 -0.733 0.028
107 URA N 351 -0.387 -0.720 0.253
107 URA N1 352 -0.449 -0.536 0.131
107 URA H 353 -0.361 -0.817 0.258
107 URA H1 354 -0.391 -0.667 0.338
107 URA H2 355 -0.470 -0.492 0.044
107 URA H3 356 -0.454 -0.481 0.215
108 URA C 357 -0.779 -0.412 -0.592
108 URA O 358 -0.682 -0.403 -0.664
108 URA N 359 -0.789 -0.505 -0.493
108 URA N1 360 -0.886 -0.329 -0.602
108 URA H 361 -0.713 -0.570 -0.481
108 URA H1 362 -0.869 -0.513 -0.433
108 URA H2 363 -0.884 -0.258 -0.673
108 URA H3 364 -0.967 -0.335 -0.542
109 URA C 365 -0.008 -0.873 -0.857
109 URA O 366 0.075 -0.801 -0.908
109 URA N 367 -0.092 -0.831 -0.758
109 URA N1 368 -0.026 -1.003 -0.894
109 URA H 369 -0.083 -0.736 -0.726
109 URA H1 370 -0.161 -0.890 -0.716
109 URA H2 371 0.033 -1.040 -0.967
109 URA H3 372 -0.095 -1.063 -0.853
110 AMK N 373 -0.239 -0.984 0.070
110 AMK H 374 -0.177 -1.064 0.068
110 AMK H1 375 -0.332 -1.016 0.051
110 AMK H2 376 -0.212 -0.921 -0.005
111 AMK N 377 0.723 -0.767 0.338
111 AMK H 378 0.743 -0.704 0.261
111 AMK H1 379 0.626 -0.795 0.331
111 AMK H2 380 0.734 -0.714 0.424
112 AMK N 381 0.746 0.604 0.493
112 AMK H 382 0.842 0.621 0.523
112 AMK H1 383 0.723 0.674 0.424
112 AMK H2 384 0.686 0.618 0.573
113 AMK N 385 -0.122 0.115 -0.037
113 AMK H 386 -0.197 0.049 -0.051
113 AMK H1 387 -0.153 0.205 -0.070
113 AMK H2 388 -0.044 0.086 -0.095
114 AMK N 389 0.312 -0.453 0.407
114 AMK H 390 0.334 -0.417 0.315
114 AMK H1 391 0.215 -0.482 0.406
114 AMK H2 392 0.321 -0.377 0.473
115 AMK N 393 -0.544 -0.742 0.553
115 AMK H 394 -0.636 -0.701 0.555
115 AMK H1 395 -0.553 -0.839 0.581
115 AMK H2 396 -0.488 -0.696 0.624
116 AMK N 397 0.237 -0.774 -0.537
116 AMK H 398 0.250 -0.872 -0.514
116 AMK H1 399 0.161 -0.768 -0.604
116 AMK H2 400 0.321 -0.741 -0.583
117 AMK N 401 0.800 0.497 -0.761
117 AMK H 402 0.901 0.503 -0.763
117 AMK H1 403 0.765 0.583 -0.720
117 AMK H2 404 0.775 0.421 -0.699
118 AMK N 405 -0.240 0.823 -0.178
118 AMK H 406 -0.159 0.767 -0.153
118 AMK H1 407 -0.314 0.760 -0.205
118 AMK H2 408 -0.215 0.878 -0.260
119 AMK N 409 0.927 0.229 0.186
119 AMK H 410 0.933 0.303 0.255
119 AMK H1 411 0.834 0.231 0.146
119 AMK H2 412 0.938 0.141 0.235
120 AMK N 413 0.919 -0.112 0.681
120 AMK H 414 0.837 -0.070 0.723
120 AMK H1 415 0.898 -0.128 0.583
120 AMK H2 416 0.932 -0.203 0.724
121 AMK N 417 0.655 -0.428 -0.754
121 AMK H 418 0.601 -0.349 -0.722
121 AMK H1 419 0.596 -0.510 -0.749
121 AMK H2 420 0.731 -0.442 -0.688
122 AMK N 421 -0.071 -0.807 -0.337
122 AMK H 422 -0.001 -0.855 -0.393
122 AMK H1 423 -0.092 -0.719 -0.383
122 AMK H2 424 -0.029 -0.786 -0.247
123 AMK N 425 -0.518 0.015 -0.240
123 AMK H 426 -0.601 -0.043 -0.252
123 AMK H1 427 -0.549 0.110 -0.227
123 AMK H2 428 -0.465 0.011 -0.326
124 AMK N 429 0.868 -0.680 -0.321
124 AMK H 430 0.825 -0.768 -0.294
124 AMK H1 431 0.953 -0.670 -0.267
124 AMK H2 432 0.805 -0.606 -0.294
2.13130 2.13040 2.13330