X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB021.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB021.stat;h=0000000000000000000000000000000000000000;hp=cddc34705b6a8de30c68c6f231fce65b521b9b47;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB021.stat b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB021.stat deleted file mode 100644 index cddc347..0000000 --- a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB021.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 37.270 24.593 61.862 12.87 0.000 NaN NaN 0.708 338.128 350.000 15.552 21 - 10000 2000.00 37.135 5.306 42.441 4.99 0.143 0.600 0.191 2.104 336.908 350.000 8.270 21 - 20000 4000.00 30.314 -11.935 18.379 4.57 0.000 1.000 0.398 1.096 275.021 350.000 7.556 21 - 30000 6000.00 28.788 6.080 34.867 11.56 0.000 NaN NaN 1.510 261.177 350.000 15.965 21 - 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260000 52000.00 43.569 2.742 46.312 5.03 0.000 1.000 0.527 1.841 395.283 400.000 7.756 21 - 270000 54000.00 39.015 9.436 48.451 6.36 0.000 NaN NaN 2.750 353.965 400.000 10.410 21 - 280000 56000.00 42.232 -2.646 39.585 4.75 0.071 0.500 0.455 2.211 383.146 400.000 9.257 21 - 290000 58000.00 37.287 -1.427 35.860 6.67 0.071 0.750 0.205 0.960 338.290 400.000 8.877 21 - 300000 60000.00 34.141 5.361 39.502 10.28 0.000 NaN NaN 2.798 309.745 400.000 14.774 21 - 310000 62000.00 40.295 -2.148 38.147 6.10 0.071 0.800 0.318 1.507 365.578 400.000 8.138 21 - 320000 64000.00 44.840 -0.180 44.660 4.54 0.357 0.375 0.318 1.317 406.812 400.000 8.704 21 - 330000 66000.00 44.895 15.261 60.156 11.35 0.000 NaN NaN 2.157 407.307 400.000 14.882 21 - 340000 68000.00 40.986 -0.177 40.808 8.13 0.071 0.500 0.182 0.965 371.844 400.000 11.348 21 - 350000 70000.00 37.636 15.762 53.397 8.40 0.143 0.600 0.182 1.353 341.449 400.000 11.081 21 - 360000 72000.00 34.133 1.627 35.761 6.67 0.000 NaN NaN 2.467 309.675 400.000 10.289 21 - 370000 74000.00 38.340 8.489 46.829 6.78 0.000 1.000 0.182 1.823 347.837 400.000 10.632 21 - 380000 76000.00 42.030 4.778 46.809 7.76 0.000 1.000 0.227 3.024 381.322 400.000 11.856 21 - 390000 78000.00 35.256 2.882 38.138 4.64 0.071 0.667 0.212 1.242 319.863 400.000 9.325 21 - 400000 80000.00 42.162 6.501 48.662 5.36 0.000 1.000 0.182 2.696 382.512 400.000 9.229 21 - 410000 82000.00 39.406 -7.785 31.621 8.62 0.071 0.667 0.197 1.865 357.510 400.000 11.586 21 - 420000 84000.00 45.772 3.348 49.120 5.26 0.071 0.500 0.159 1.837 415.266 400.000 8.996 21 - 430000 86000.00 34.748 -2.024 32.724 5.38 0.000 1.000 0.523 0.890 315.256 400.000 8.998 21 - 440000 88000.00 38.915 10.247 49.162 8.84 0.071 0.500 0.205 2.329 353.061 400.000 11.069 21 - 450000 90000.00 43.195 -2.831 40.364 6.42 0.000 NaN NaN 1.329 391.886 400.000 10.836 21 - 460000 92000.00 40.065 -1.763 38.302 6.03 0.000 1.000 0.591 3.378 363.492 400.000 9.163 21 - 470000 94000.00 35.281 10.050 45.331 6.68 0.000 NaN NaN 2.707 320.087 400.000 10.511 21 - 480000 96000.00 39.818 0.090 39.908 7.86 0.000 1.000 0.205 1.030 361.249 400.000 10.167 21 - 490000 98000.00 30.031 -15.288 14.743 7.21 0.000 1.000 0.264 2.487 272.454 400.000 9.006 21 - 500000 100000.00 31.978 5.065 37.044 6.33 0.071 0.750 0.261 2.558 290.125 400.000 9.191 21 - 510000 102000.00 41.191 0.591 41.782 5.64 0.000 1.000 0.523 2.170 373.706 390.000 8.955 21 - 520000 104000.00 42.624 11.945 54.570 5.37 0.000 1.000 0.409 1.780 386.710 390.000 9.321 21 - 530000 106000.00 34.607 4.345 38.952 5.44 0.000 1.000 0.394 0.787 313.973 390.000 8.401 21 - 540000 108000.00 37.639 7.473 45.111 8.19 0.000 NaN NaN 1.780 341.477 390.000 11.912 21 - 550000 110000.00 37.946 -3.022 34.924 10.76 0.071 0.000 0.136 2.757 344.269 390.000 13.308 21 - 560000 112000.00 42.198 -4.135 38.062 6.46 0.143 0.667 0.424 0.908 382.838 390.000 7.874 21 - 570000 114000.00 36.147 -5.961 30.185 5.44 0.000 1.000 0.500 0.903 327.941 390.000 8.416 21 - 580000 116000.00 35.053 -2.862 32.191 7.51 0.071 0.500 0.159 2.047 318.022 390.000 11.399 21 - 590000 118000.00 46.002 7.968 53.971 6.00 0.071 0.667 0.409 2.629 417.357 390.000 8.275 21 - 600000 120000.00 30.337 -10.349 19.989 4.63 0.143 0.500 0.182 1.589 275.237 390.000 8.027 21 - 610000 122000.00 44.636 1.574 46.210 12.48 0.000 NaN NaN 0.716 404.959 380.000 16.227 21 - 620000 124000.00 41.458 -6.193 35.266 7.40 0.000 NaN NaN 2.171 376.132 380.000 10.782 21 - 630000 126000.00 31.163 -7.496 23.667 6.08 0.143 0.333 0.258 1.524 282.726 380.000 7.849 21 - 640000 128000.00 41.830 -8.411 33.419 9.75 0.000 NaN NaN 2.335 379.508 380.000 12.904 21 - 650000 130000.00 43.996 6.469 50.465 10.75 0.000 1.000 0.136 3.775 399.151 380.000 14.359 21 - 660000 132000.00 36.618 10.904 47.522 5.29 0.000 NaN NaN 2.304 332.220 380.000 8.596 21 - 670000 134000.00 43.968 -1.100 42.867 7.16 0.000 1.000 0.295 1.350 398.896 380.000 10.566 21 - 680000 136000.00 37.878 -2.903 34.976 5.13 0.000 1.000 0.409 1.262 343.653 380.000 7.897 21 - 690000 138000.00 33.706 -8.165 25.540 6.08 0.071 0.500 0.205 1.951 305.797 380.000 8.732 21 - 700000 140000.00 44.617 3.410 48.026 6.11 0.071 0.667 0.288 2.769 404.786 380.000 9.708 21 - 710000 142000.00 42.066 8.699 50.766 7.06 0.000 1.000 0.227 2.099 381.648 360.000 9.349 21 - 720000 144000.00 36.528 -4.138 32.390 8.04 0.000 1.000 0.273 2.591 331.401 360.000 12.372 21 - 730000 146000.00 37.656 -3.771 33.885 5.45 0.071 0.667 0.212 0.776 341.632 360.000 9.063 21 - 740000 148000.00 31.862 2.091 33.953 5.62 0.000 1.000 0.250 2.792 289.068 360.000 8.818 21 - 750000 150000.00 30.089 14.974 45.063 12.24 0.000 NaN NaN 4.159 272.987 360.000 15.765 21 - 760000 152000.00 38.964 -8.337 30.627 5.49 0.071 0.833 0.303 2.873 353.504 360.000 7.854 21 - 770000 154000.00 35.886 -4.613 31.272 8.02 0.214 0.571 0.201 0.876 325.575 360.000 10.302 21 - 780000 156000.00 32.962 3.103 36.065 5.46 0.143 0.500 0.193 0.992 299.049 360.000 9.642 21 - 790000 158000.00 36.295 -5.398 30.897 5.78 0.000 1.000 0.182 1.125 329.288 360.000 9.580 21 - 800000 160000.00 36.032 8.222 44.254 5.52 0.000 NaN NaN 1.623 326.901 360.000 9.164 21 - 810000 162000.00 38.766 -2.232 36.534 8.79 0.143 0.333 0.197 0.783 351.709 400.000 11.572 21 - 820000 164000.00 40.350 7.051 47.401 9.06 0.000 1.000 0.136 2.917 366.078 400.000 13.390 21 - 830000 166000.00 48.175 9.832 58.007 4.16 0.143 0.333 0.212 1.567 437.072 400.000 8.745 21 - 840000 168000.00 37.205 1.349 38.554 5.51 0.000 1.000 0.255 1.932 337.539 400.000 9.374 21 - 850000 170000.00 39.364 7.610 46.974 7.53 0.000 1.000 0.455 1.523 357.129 400.000 9.468 21 - 860000 172000.00 38.298 7.510 45.808 6.21 0.000 1.000 0.364 2.324 347.459 400.000 10.853 21 - 870000 174000.00 34.414 3.987 38.401 6.89 0.071 0.000 0.136 1.701 312.218 400.000 10.388 21 - 880000 176000.00 49.600 -5.837 43.763 6.63 0.000 1.000 0.409 1.607 449.997 400.000 11.054 21 - 890000 178000.00 35.551 2.851 38.403 10.00 0.000 NaN NaN 2.165 322.540 400.000 14.366 21 - 900000 180000.00 34.396 10.950 45.347 9.91 0.000 NaN NaN 1.906 312.061 400.000 13.204 21 - 910000 182000.00 48.402 -1.694 46.708 10.55 0.071 0.500 0.182 2.553 439.129 400.000 13.227 21 - 920000 184000.00 41.533 7.891 49.425 11.80 0.000 1.000 0.182 1.463 376.810 400.000 14.941 21 - 930000 186000.00 40.224 9.812 50.036 10.98 0.000 NaN NaN 1.112 364.930 400.000 14.522 21 - 940000 188000.00 35.667 5.638 41.305 4.89 0.000 1.000 0.818 1.935 323.594 400.000 8.106 21 - 950000 190000.00 40.197 3.100 43.297 10.63 0.000 NaN NaN 2.147 364.692 400.000 13.499 21 - 960000 192000.00 46.433 -0.127 46.306 5.18 0.000 1.000 0.568 2.095 421.267 400.000 9.123 21 - 970000 194000.00 47.277 8.325 55.602 7.19 0.143 0.600 0.245 3.553 428.918 400.000 10.334 21 - 980000 196000.00 37.907 6.028 43.934 5.84 0.143 0.667 0.258 1.815 343.908 400.000 8.392 21 - 990000 198000.00 43.313 6.034 49.347 11.00 0.000 NaN NaN 1.286 392.959 400.000 14.389 21 - 1000000 200000.00 38.781 6.691 45.472 7.35 0.071 0.000 0.136 2.983 351.840 400.000 12.072 21