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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/examples/larutan/UreaAir/SistemLarutan/nve.gro

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2 years ago
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101URA N1 304 1.034 1.043 1.123 0.1992 0.2478 -0.0547
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101URA H2 307 1.051 0.972 1.053 0.0018 0.0299 0.1174
101URA H3 308 1.112 1.091 1.167 0.1707 -0.4576 0.7950
102URA C 309 0.917 0.421 0.323 -0.2104 0.0678 -0.2129
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102URA N 311 0.780 0.422 0.345 -0.3012 -0.1008 -0.1621
102URA N1 312 0.977 0.312 0.376 0.0774 0.5491 0.0327
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102URA H1 314 0.741 0.354 0.409 -0.2525 0.4666 0.4738
102URA H2 315 1.078 0.307 0.370 0.0447 -0.4056 0.1517
102URA H3 316 0.926 0.256 0.442 0.5556 0.6272 0.4690
103URA C 317 0.855 0.978 1.536 -0.1271 -0.0893 -0.0497
103URA O 318 0.870 0.948 1.654 0.1386 -0.1774 -0.0192
103URA N 319 0.952 0.935 1.447 0.0981 -0.1464 0.2523
103URA N1 320 0.727 0.995 1.489 0.0194 0.0599 0.2109
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103URA H1 322 0.946 0.946 1.346 1.6505 -0.1257 0.1548
103URA H2 323 0.652 1.004 1.557 -0.3937 0.5597 -0.3055
103URA H3 324 0.706 0.995 1.390 0.3071 0.1802 0.1487
104URA C 325 1.512 0.828 0.376 0.2259 -0.4986 -0.1091
104URA O 326 1.562 0.935 0.407 0.0828 -0.1512 -0.2787
104URA N 327 1.433 0.821 0.263 -0.0908 -0.0557 -0.0839
104URA N1 328 1.585 0.719 0.411 -0.1223 -0.0873 -0.2071
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104URA H2 331 1.661 0.732 0.476 0.1345 0.0997 -0.5415
104URA H3 332 1.539 0.629 0.405 -0.5636 0.1435 -0.3640
105URA C 333 0.709 0.592 1.605 0.3838 0.2477 0.1178
105URA O 334 0.640 0.577 1.705 0.2834 -0.0461 0.0895
105URA N 335 0.844 0.615 1.630 -0.1245 0.1661 -0.0497
105URA N1 336 0.657 0.650 1.491 -0.1910 0.3301 -0.1350
105URA H 337 0.875 0.603 1.726 1.5020 -0.2201 -0.6177
105URA H1 338 0.898 0.679 1.574 0.6881 -0.3720 0.1138
105URA H2 339 0.557 0.666 1.486 -0.2166 0.1860 -0.0882
105URA H3 340 0.715 0.684 1.415 0.0205 1.2373 0.4186
106URA C 341 0.699 0.803 0.852 -0.3304 -0.0055 -0.2318
106URA O 342 0.732 0.920 0.839 -0.2550 -0.1552 0.2045
106URA N 343 0.618 0.748 0.753 0.0645 -0.4383 0.0711
106URA N1 344 0.789 0.716 0.905 -0.3884 0.1088 0.0736
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106URA H1 346 0.607 0.648 0.747 -0.0629 -0.4760 0.9413
106URA H2 347 0.865 0.750 0.964 0.3949 0.4010 -1.0912
106URA H3 348 0.785 0.619 0.879 -1.5670 0.0867 0.3280
107URA C 349 0.873 0.760 0.396 0.1898 -0.0800 -0.0755
107URA O 350 0.982 0.815 0.386 0.4175 0.0887 -0.0640
107URA N 351 0.780 0.773 0.295 -0.2179 -0.3387 -0.1401
107URA N1 352 0.832 0.692 0.511 0.2570 -0.2256 0.1706
107URA H 353 0.805 0.829 0.214 -1.8567 0.9059 0.1882
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107URA H2 355 0.902 0.658 0.576 -0.2253 -1.3249 0.1265
107URA H3 356 0.737 0.658 0.521 0.1169 0.2725 0.5982
108URA C 357 0.685 1.505 0.801 0.3541 -0.0039 0.1021
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108URA N 359 0.781 1.415 0.763 -0.2701 0.0611 0.2116
108URA N1 360 0.554 1.458 0.803 0.3859 -0.2864 0.2323
108URA H 361 0.880 1.437 0.771 -0.0411 -1.0961 0.6451
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108URA H2 363 0.483 1.525 0.831 1.4631 1.1080 -0.3351
108URA H3 364 0.532 1.363 0.775 -0.7602 -0.6836 2.3721
109URA C 365 1.522 0.678 0.832 -0.1133 -0.4163 -0.2333
109URA O 366 1.601 0.771 0.836 0.2571 0.0207 0.0205
109URA N 367 1.395 0.696 0.881 0.1945 -0.3056 -0.1104
109URA N1 368 1.565 0.550 0.858 -0.0039 0.0092 -0.1042
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109URA H1 370 1.341 0.616 0.910 -1.5675 0.7905 -0.3072
109URA H2 371 1.664 0.529 0.849 0.1931 0.8193 0.0994
109URA H3 372 1.496 0.483 0.891 -1.0809 0.8208 -0.6925
110URA C 373 0.765 0.287 1.245 -0.2562 0.1272 -0.0935
110URA O 374 0.830 0.235 1.154 -0.3036 -0.0097 0.2979
110URA N 375 0.696 0.405 1.228 0.0529 -0.2251 0.0442
110URA N1 376 0.802 0.258 1.374 -0.0788 0.1278 -0.0142
110URA H 377 0.654 0.415 1.136 -0.4707 -1.0009 0.1903
110URA H1 378 0.642 0.433 1.310 0.3087 0.0073 0.1334
110URA H2 379 0.884 0.199 1.386 -0.8796 -0.8083 0.9730
110URA H3 380 0.762 0.313 1.449 0.3760 0.0466 0.2883
111URA C 381 1.154 0.555 0.623 -0.2019 0.0504 0.0461
111URA O 382 1.062 0.603 0.691 0.1168 0.1533 0.0799
111URA N 383 1.256 0.481 0.681 0.1178 -0.4814 -0.0150
111URA N1 384 1.182 0.612 0.501 0.1232 0.0243 -0.1871
111URA H 385 1.237 0.435 0.770 -1.0281 -0.7193 -0.3717
111URA H1 386 1.341 0.457 0.632 0.6949 0.7375 0.3780
111URA H2 387 1.128 0.693 0.473 -1.5250 -0.9547 0.0714
111URA H3 388 1.270 0.594 0.455 0.6144 0.8922 0.4019
112URA C 389 0.239 0.594 0.694 -0.2881 0.4015 -0.2522
112URA O 390 0.253 0.513 0.784 -0.4626 0.1470 -0.3622
112URA N 391 0.212 0.555 0.564 0.0543 -0.3110 0.1583
112URA N1 392 0.255 0.730 0.719 0.0370 0.0308 -0.0066
112URA H 393 0.204 0.456 0.545 0.4105 -0.2509 -0.3148
112URA H1 394 0.222 0.619 0.486 0.6738 -0.8796 -0.2412
112URA H2 395 0.279 0.762 0.812 0.1302 0.7483 -0.2748
112URA H3 396 0.245 0.800 0.646 0.1808 -0.4103 -0.4498
113URA C 397 0.379 0.933 0.460 0.2857 -0.0878 -0.6058
113URA O 398 0.284 0.863 0.429 -0.0302 0.1385 0.0049
113URA N 399 0.375 1.070 0.442 0.4780 0.1420 0.1613
113URA N1 400 0.506 0.879 0.451 -0.0379 0.2810 0.1394
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113URA H2 403 0.521 0.779 0.457 -0.8392 0.1209 -0.4797
113URA H3 404 0.580 0.938 0.415 0.9076 -1.0140 -0.0772
1.62280 1.62280 1.62280