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.
39 Commits
1 Branch
0 Tags
31 MiB
Tag: Branch: Tree: 3e56f65191
Branches Tags
${ item.name }
Create tag ${ searchTerm }
Create branch ${ searchTerm }
from '3e56f65191'
${ noResults }
CMMDE/examples/larutan/UreaAir/SistemLarutan/system_GMX.gro

408 lines
18 KiB
Raw Normal View History Unescape

First launching
2 years ago
system_GMX.gro created by acpype (v: 2021-02-05T22:15:50CET) on Thu Apr 28 23:05:06 2022
404
1 SLV O 1 -0.138 -0.820 -0.610
1 SLV H 2 -0.066 -0.757 -0.612
1 SLV H1 3 -0.219 -0.769 -0.602
2 SLV O 4 -0.454 -0.617 -0.165
2 SLV H 5 -0.481 -0.576 -0.248
2 SLV H1 6 -0.395 -0.556 -0.121
3 SLV O 7 -0.803 -0.055 0.233
3 SLV H 8 -0.766 -0.132 0.189
3 SLV H1 9 -0.816 -0.079 0.325
4 SLV O 10 -0.520 0.244 0.142
4 SLV H 11 -0.591 0.278 0.088
4 SLV H1 12 -0.555 0.170 0.191
5 SLV O 13 -0.760 0.174 -0.812
5 SLV H 14 -0.805 0.091 -0.803
5 SLV H1 15 -0.812 0.240 -0.765
6 SLV O 16 -0.787 0.140 0.813
6 SLV H 17 -0.800 0.235 0.810
6 SLV H1 18 -0.693 0.125 0.812
7 SLV O 19 -0.743 0.019 -0.040
7 SLV H 20 -0.722 0.104 -0.080
7 SLV H1 21 -0.812 -0.021 -0.093
8 SLV O 22 0.394 0.005 -0.722
8 SLV H 23 0.303 -0.022 -0.711
8 SLV H1 24 0.395 0.100 -0.735
9 SLV O 25 -0.313 0.763 0.664
9 SLV H 26 -0.224 0.792 0.643
9 SLV H1 27 -0.305 0.685 0.719
10 SLV O 28 0.502 0.493 0.145
10 SLV H 29 0.590 0.530 0.155
10 SLV H1 30 0.508 0.422 0.081
11 SLV O 31 0.183 0.534 -0.546
11 SLV H 32 0.206 0.453 -0.592
11 SLV H1 33 0.225 0.529 -0.459
12 SLV O 34 -0.711 0.461 -0.136
12 SLV H 35 -0.781 0.518 -0.104
12 SLV H1 36 -0.745 0.372 -0.137
13 SLV O 37 -0.149 0.549 -0.778
13 SLV H 38 -0.060 0.534 -0.811
13 SLV H1 39 -0.192 0.463 -0.770
14 SLV O 40 0.308 -0.033 0.145
14 SLV H 41 0.263 -0.112 0.175
14 SLV H1 42 0.384 -0.060 0.093
15 SLV O 43 0.670 -0.306 -0.780
15 SLV H 44 0.580 -0.300 -0.744
15 SLV H1 45 0.725 -0.341 -0.710
16 SLV O 46 0.316 -0.691 -0.108
16 SLV H 47 0.363 -0.758 -0.059
16 SLV H1 48 0.244 -0.735 -0.155
17 SLV O 49 -0.323 0.010 0.773
17 SLV H 50 -0.256 -0.041 0.818
17 SLV H1 51 -0.408 -0.014 0.812
18 SLV O 52 -0.621 -0.555 0.693
18 SLV H 53 -0.623 -0.504 0.774
18 SLV H1 54 -0.628 -0.647 0.717
19 SLV O 55 -0.144 0.481 -0.396
19 SLV H 56 -0.173 0.551 -0.337
19 SLV H1 57 -0.074 0.518 -0.451
20 SLV O 58 -0.505 -0.783 -0.591
20 SLV H 59 -0.480 -0.706 -0.541
20 SLV H1 60 -0.487 -0.764 -0.683
21 SLV O 61 -0.531 0.046 -0.576
21 SLV H 62 -0.599 0.009 -0.633
21 SLV H1 63 -0.470 -0.025 -0.555
22 SLV O 64 0.180 0.540 0.812
22 SLV H 65 0.208 0.448 0.812
22 SLV H1 66 0.085 0.540 0.806
23 SLV O 67 -0.755 -0.327 -0.691
23 SLV H 68 -0.812 -0.287 -0.756
23 SLV H1 69 -0.759 -0.422 -0.703
24 SLV O 70 -0.539 -0.383 0.134
24 SLV H 71 -0.615 -0.362 0.189
24 SLV H1 72 -0.472 -0.318 0.154
25 SLV O 73 -0.310 0.181 0.315
25 SLV H 74 -0.355 0.251 0.363
25 SLV H1 75 -0.218 0.181 0.345
26 SLV O 76 -0.717 -0.801 -0.199
26 SLV H 77 -0.800 -0.812 -0.151
26 SLV H1 78 -0.646 -0.811 -0.135
27 SLV O 79 0.721 0.430 0.611
27 SLV H 80 0.765 0.429 0.526
27 SLV H1 81 0.710 0.522 0.636
28 SLV O 82 0.755 0.222 0.017
28 SLV H 83 0.812 0.147 -0.000
28 SLV H1 84 0.812 0.295 0.042
29 SLV O 85 -0.222 0.353 -0.030
29 SLV H 86 -0.280 0.428 -0.048
29 SLV H1 87 -0.208 0.349 0.064
30 SLV O 88 -0.310 0.219 -0.813
30 SLV H 89 -0.224 0.181 -0.793
30 SLV H1 90 -0.376 0.163 -0.770
31 SLV O 91 0.364 -0.732 0.477
31 SLV H 92 0.385 -0.798 0.411
31 SLV H1 93 0.283 -0.688 0.448
32 SLV O 94 -0.212 0.560 0.487
32 SLV H 95 -0.139 0.549 0.547
32 SLV H1 96 -0.279 0.496 0.511
33 SLV O 97 -0.436 -0.307 0.704
33 SLV H 98 -0.364 -0.250 0.676
33 SLV H1 99 -0.457 -0.284 0.795
34 SLV O 100 0.603 -0.579 0.095
34 SLV H 101 0.681 -0.525 0.107
34 SLV H1 102 0.633 -0.669 0.079
35 SLV O 103 0.799 -0.802 -0.514
35 SLV H 104 0.716 -0.805 -0.467
35 SLV H1 105 0.812 -0.711 -0.545
36 SLV O 106 -0.754 0.721 0.713
36 SLV H 107 -0.793 0.777 0.646
36 SLV H1 108 -0.802 0.738 0.795
37 SLV O 109 0.489 -0.414 0.805
37 SLV H 110 0.525 -0.474 0.738
37 SLV H1 111 0.550 -0.340 0.812
38 SLV O 112 0.472 0.360 0.807
38 SLV H 113 0.558 0.317 0.804
38 SLV H1 114 0.473 0.429 0.740
39 SLV O 115 0.200 0.312 0.042
39 SLV H 116 0.112 0.283 0.068
39 SLV H1 117 0.253 0.233 0.031
40 SLV O 118 -0.468 0.584 -0.718
40 SLV H 119 -0.496 0.582 -0.626
40 SLV H1 120 -0.544 0.557 -0.770
41 SLV O 121 -0.173 -0.803 -0.063
41 SLV H 122 -0.139 -0.714 -0.073
41 SLV H1 123 -0.266 -0.802 -0.089
42 SLV O 124 -0.738 0.168 0.544
42 SLV H 125 -0.774 0.080 0.545
42 SLV H1 126 -0.811 0.229 0.535
43 SLV O 127 0.240 0.803 -0.440
43 SLV H 128 0.145 0.811 -0.450
43 SLV H1 129 0.257 0.779 -0.349
44 SLV O 130 -0.643 -0.756 0.445
44 SLV H 131 -0.721 -0.812 0.437
44 SLV H1 132 -0.674 -0.665 0.447
45 SLV O 133 -0.734 0.424 0.271
45 SLV H 134 -0.760 0.470 0.191
45 SLV H1 135 -0.812 0.378 0.304
46 SLV O 136 0.290 0.684 0.037
46 SLV H 137 0.234 0.606 0.031
46 SLV H1 138 0.256 0.749 -0.025
47 SLV O 139 -0.747 -0.684 -0.480
47 SLV H 140 -0.788 -0.765 -0.509
47 SLV H1 141 -0.812 -0.614 -0.489
48 SLV O 142 0.024 0.812 -0.777
48 SLV H 143 0.022 0.767 -0.692
48 SLV H1 144 -0.066 0.809 -0.812
49 SLV O 145 -0.305 -0.706 0.623
49 SLV H 146 -0.330 -0.792 0.588
49 SLV H1 147 -0.377 -0.646 0.604
50 SLV O 148 0.057 -0.760 0.674
50 SLV H 149 0.015 -0.812 0.743
50 SLV H1 150 0.131 -0.812 0.641
51 SLV O 151 0.355 -0.251 0.629
51 SLV H 152 0.436 -0.210 0.598
51 SLV H1 153 0.321 -0.197 0.701
52 SLV O 154 -0.155 -0.215 -0.443
52 SLV H 155 -0.147 -0.126 -0.480
52 SLV H1 156 -0.074 -0.232 -0.395
53 SLV O 157 -0.345 -0.153 -0.812
53 SLV H 158 -0.273 -0.089 -0.803
53 SLV H1 159 -0.426 -0.103 -0.815
54 SLV O 160 0.316 0.636 -0.766
54 SLV H 161 0.301 0.716 -0.715
54 SLV H1 162 0.234 0.616 -0.812
55 SLV O 163 0.482 -0.100 0.347
55 SLV H 164 0.461 -0.014 0.386
55 SLV H1 165 0.571 -0.122 0.374
56 SLV O 166 0.108 0.316 -0.811
56 SLV H 167 0.042 0.246 -0.811
56 SLV H1 168 0.194 0.275 -0.804
57 SLV O 169 0.717 0.812 -0.721
57 SLV H 170 0.635 0.802 -0.672
57 SLV H1 171 0.789 0.795 -0.660
58 SLV O 172 -0.636 0.296 -0.529
58 SLV H 173 -0.593 0.311 -0.614
58 SLV H1 174 -0.714 0.352 -0.526
59 SLV O 175 0.689 0.641 -0.456
59 SLV H 176 0.628 0.703 -0.416
59 SLV H1 177 0.725 0.587 -0.385
60 SLV O 178 -0.400 0.240 0.634
60 SLV H 179 -0.484 0.194 0.647
60 SLV H1 180 -0.374 0.275 0.719
61 SLV O 181 -0.573 0.788 0.014
61 SLV H 182 -0.619 0.708 0.040
61 SLV H1 183 -0.489 0.788 0.061
62 SLV O 184 -0.512 0.702 -0.305
62 SLV H 185 -0.517 0.792 -0.336
62 SLV H1 186 -0.419 0.680 -0.296
63 SLV O 187 0.106 -0.790 0.177
63 SLV H 188 0.079 -0.698 0.177
63 SLV H1 189 0.196 -0.794 0.210
64 SLV O 190 -0.170 -0.527 0.813
64 SLV H 191 -0.222 -0.473 0.752
64 SLV H1 192 -0.078 -0.504 0.800
65 SLV O 193 0.522 0.257 0.531
65 SLV H 194 0.432 0.226 0.538
65 SLV H1 195 0.552 0.239 0.442
66 SLV O 196 -0.708 -0.160 0.755
66 SLV H 197 -0.722 -0.251 0.729
66 SLV H1 198 -0.782 -0.135 0.811
67 SLV O 199 0.524 -0.684 -0.307
67 SLV H 200 0.574 -0.697 -0.226
67 SLV H1 201 0.476 -0.765 -0.324
68 SLV O 202 -0.481 -0.070 0.407
68 SLV H 203 -0.528 0.002 0.451
68 SLV H1 204 -0.544 -0.115 0.352
69 SLV O 205 0.453 0.370 -0.503
69 SLV H 206 0.475 0.303 -0.567
69 SLV H1 207 0.504 0.448 -0.524
70 SLV O 208 0.101 -0.384 0.350
70 SLV H 209 0.028 -0.421 0.301
70 SLV H1 210 0.164 -0.455 0.365
71 SLV O 211 -0.304 -0.280 0.371
71 SLV H 212 -0.234 -0.270 0.436
71 SLV H1 213 -0.377 -0.324 0.414
72 SLV O 214 -0.189 0.759 -0.516
72 SLV H 215 -0.264 0.812 -0.544
72 SLV H1 216 -0.141 0.812 -0.451
73 SLV O 217 0.513 -0.435 0.332
73 SLV H 218 0.456 -0.372 0.377
73 SLV H1 219 0.470 -0.521 0.336
74 SLV O 220 -0.425 0.493 0.254
74 SLV H 221 -0.489 0.514 0.185
74 SLV H1 222 -0.359 0.562 0.253
75 SLV O 223 0.640 -0.357 -0.124
75 SLV H 224 0.575 -0.401 -0.179
75 SLV H1 225 0.594 -0.317 -0.050
76 SLV O 226 0.269 -0.404 -0.571
76 SLV H 227 0.283 -0.495 -0.599
76 SLV H1 228 0.182 -0.400 -0.531
77 SLV O 229 0.099 0.812 0.373
77 SLV H 230 0.012 0.778 0.394
77 SLV H1 231 0.125 0.774 0.289
78 SLV O 232 -0.358 0.115 -0.039
78 SLV H 233 -0.275 0.076 -0.067
78 SLV H1 234 -0.422 0.044 -0.034
79 SLV O 235 0.812 -0.597 0.386
79 SLV H 236 0.723 -0.591 0.419
79 SLV H1 237 0.810 -0.658 0.311
80 SLV O 238 0.350 0.406 -0.247
80 SLV H 239 0.284 0.342 -0.219
80 SLV H1 240 0.417 0.410 -0.179
81 SLV O 241 -0.142 -0.372 -0.068
81 SLV H 242 -0.188 -0.420 0.001
81 SLV H1 243 -0.134 -0.431 -0.143
82 SLV O 244 -0.338 -0.203 -0.163
82 SLV H 245 -0.342 -0.273 -0.229
82 SLV H1 246 -0.403 -0.224 -0.096
83 SLV O 247 0.546 -0.513 -0.522
83 SLV H 248 0.536 -0.597 -0.567
83 SLV H1 249 0.639 -0.501 -0.504
84 SLV O 250 0.735 0.552 -0.078
84 SLV H 251 0.650 0.544 -0.121
84 SLV H1 252 0.800 0.507 -0.133
85 SLV O 253 -0.575 0.504 0.653
85 SLV H 254 -0.629 0.427 0.631
85 SLV H1 255 -0.543 0.491 0.743
86 SLV O 256 0.517 0.801 -0.128
86 SLV H 257 0.524 0.812 -0.033
86 SLV H1 258 0.606 0.812 -0.164
87 SLV O 259 -0.637 0.658 0.397
87 SLV H 260 -0.595 0.706 0.468
87 SLV H1 261 -0.631 0.713 0.318
88 SLV O 262 0.661 0.738 0.378
88 SLV H 263 0.574 0.773 0.357
88 SLV H1 264 0.650 0.645 0.397
89 SLV O 265 -0.409 -0.424 -0.537
89 SLV H 266 -0.328 -0.476 -0.536
89 SLV H1 267 -0.384 -0.333 -0.554
90 SLV O 268 -0.260 0.811 0.368
90 SLV H 269 -0.355 0.810 0.382
90 SLV H1 270 -0.245 0.812 0.273
91 SLV O 271 0.111 -0.088 0.403
91 SLV H 272 0.025 -0.128 0.415
91 SLV H1 273 0.171 -0.129 0.466
92 SLV O 274 0.328 -0.269 -0.338
92 SLV H 275 0.409 -0.249 -0.387
92 SLV H1 276 0.336 -0.359 -0.307
93 SLV O 277 -0.812 -0.462 -0.139
93 SLV H 278 -0.785 -0.425 -0.055
93 SLV H1 279 -0.749 -0.530 -0.162
94 SLV O 280 0.615 0.036 0.753
94 SLV H 281 0.648 -0.050 0.777
94 SLV H1 282 0.563 0.025 0.673
95 SLV O 283 0.268 -0.571 0.758
95 SLV H 284 0.247 -0.533 0.672
95 SLV H1 285 0.190 -0.563 0.813
96 SLV O 286 0.637 0.563 -0.809
96 SLV H 287 0.718 0.511 -0.811
96 SLV H1 288 0.563 0.502 -0.811
97 SLV O 289 -0.600 -0.671 0.097
97 SLV H 290 -0.692 -0.648 0.082
97 SLV H1 291 -0.580 -0.649 0.189
98 SLV O 292 0.808 0.142 0.423
98 SLV H 293 0.812 0.107 0.512
98 SLV H1 294 0.762 0.077 0.369
99 SLV O 295 -0.440 -0.433 -0.810
99 SLV H 296 -0.478 -0.521 -0.812
99 SLV H1 297 -0.512 -0.370 -0.813
100 SLV O 298 -0.013 -0.301 0.626
100 SLV H 299 0.080 -0.316 0.645
100 SLV H1 300 -0.049 -0.249 0.699
101 URA C 301 0.139 0.329 0.338
101 URA O 302 0.041 0.267 0.373
101 URA N 303 0.138 0.464 0.319
101 URA N1 304 0.260 0.269 0.314
101 URA H 305 0.052 0.513 0.335
101 URA H1 306 0.219 0.516 0.290
101 URA H2 307 0.266 0.170 0.326
101 URA H3 308 0.341 0.320 0.285
102 URA C 309 -0.030 -0.624 -0.375
102 URA O 310 -0.029 -0.504 -0.388
102 URA N 311 0.082 -0.701 -0.387
102 URA N1 312 -0.144 -0.694 -0.347
102 URA H 313 0.168 -0.655 -0.407
102 URA H1 314 0.081 -0.801 -0.376
102 URA H2 315 -0.230 -0.642 -0.338
102 URA H3 316 -0.146 -0.793 -0.336
103 URA C 317 -0.028 0.110 0.641
103 URA O 318 -0.107 0.029 0.598
103 URA N 319 0.089 0.074 0.702
103 URA N1 320 -0.048 0.245 0.632
103 URA H 321 0.108 -0.023 0.711
103 URA H1 322 0.154 0.141 0.738
103 URA H2 323 -0.132 0.277 0.588
103 URA H3 324 0.017 0.313 0.668
104 URA C 325 0.765 0.152 -0.626
104 URA O 326 0.785 0.262 -0.580
104 URA N 327 0.724 0.131 -0.754
104 URA N1 328 0.783 0.037 -0.553
104 URA H 329 0.709 0.212 -0.812
104 URA H1 330 0.707 0.040 -0.793
104 URA H2 331 0.813 0.046 -0.458
104 URA H3 332 0.767 -0.054 -0.591
105 URA C 333 -0.070 -0.389 -0.748
105 URA O 334 -0.151 -0.313 -0.699
105 URA N 335 0.059 -0.353 -0.772
105 URA N1 336 -0.100 -0.518 -0.781
105 URA H 337 0.087 -0.260 -0.750
105 URA H1 338 0.127 -0.416 -0.812
105 URA H2 339 -0.194 -0.549 -0.765
105 URA H3 340 -0.034 -0.581 -0.821
106 URA C 341 -0.041 -0.026 0.101
106 URA O 342 0.029 0.042 0.172
106 URA N 343 -0.013 -0.050 -0.030
106 URA N1 344 -0.155 -0.085 0.146
106 URA H 345 0.070 -0.009 -0.069
106 URA H1 346 -0.071 -0.107 -0.089
106 URA H2 347 -0.181 -0.071 0.242
106 URA H3 348 -0.215 -0.142 0.088
107 URA C 349 0.128 0.129 -0.393
107 URA O 350 0.186 0.221 -0.446
107 URA N 351 -0.001 0.138 -0.349
107 URA N1 352 0.185 0.007 -0.373
107 URA H 353 -0.048 0.226 -0.362
107 URA H1 354 -0.050 0.063 -0.306
107 URA H2 355 0.280 -0.006 -0.403
107 URA H3 356 0.138 -0.070 -0.329
108 URA C 357 -0.029 0.692 -0.119
108 URA O 358 -0.014 0.786 -0.194
108 URA N 359 -0.103 0.700 -0.004
108 URA N1 360 0.024 0.569 -0.143
108 URA H 361 -0.145 0.788 0.018
108 URA H1 362 -0.116 0.622 0.058
108 URA H2 363 0.079 0.558 -0.227
108 URA H3 364 0.012 0.491 -0.082
109 URA C 365 0.592 -0.003 -0.246
109 URA O 366 0.653 -0.099 -0.289
109 URA N 367 0.534 0.089 -0.328
109 URA N1 368 0.577 0.021 -0.113
109 URA H 369 0.542 0.076 -0.427
109 URA H1 370 0.483 0.168 -0.293
109 URA H2 371 0.619 -0.043 -0.048
109 URA H3 372 0.527 0.100 -0.077
110 URA C 373 -0.184 -0.715 0.266
110 URA O 374 -0.165 -0.821 0.211
110 URA N 375 -0.266 -0.619 0.214
110 URA N1 376 -0.126 -0.682 0.385
110 URA H 377 -0.311 -0.638 0.127
110 URA H1 378 -0.282 -0.531 0.259
110 URA H2 379 -0.065 -0.749 0.427
110 URA H3 380 -0.141 -0.594 0.431
111 URA C 381 0.189 -0.440 -0.016
111 URA O 382 0.107 -0.527 -0.036
111 URA N 383 0.292 -0.455 0.072
111 URA N1 384 0.186 -0.320 -0.080
111 URA H 385 0.298 -0.541 0.122
111 URA H1 386 0.360 -0.383 0.089
111 URA H2 387 0.112 -0.304 -0.147
111 URA H3 388 0.253 -0.247 -0.064
112 URA C 389 -0.670 -0.223 -0.316
112 URA O 390 -0.614 -0.307 -0.250
112 URA N 391 -0.767 -0.252 -0.408
112 URA N1 392 -0.642 -0.090 -0.306
112 URA H 393 -0.792 -0.349 -0.420
112 URA H1 394 -0.814 -0.183 -0.462
112 URA H2 395 -0.571 -0.062 -0.240
112 URA H3 396 -0.688 -0.019 -0.360
113 URA C 397 -0.374 0.228 -0.382
113 URA O 398 -0.387 0.130 -0.312
113 URA N 399 -0.432 0.348 -0.352
113 URA N1 400 -0.300 0.228 -0.496
113 URA H 401 -0.488 0.353 -0.269
113 URA H1 402 -0.421 0.429 -0.409
113 URA H2 403 -0.254 0.142 -0.523
113 URA H3 404 -0.288 0.309 -0.554
32.57800 32.66600 32.77800