X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB061.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB061.stat;h=0000000000000000000000000000000000000000;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=b36768ba818dd74602c841d886f85ac7df246fbf;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB061.stat b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB061.stat deleted file mode 100644 index b36768b..0000000 --- a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB061.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 32.571 112.326 144.897 12.87 0.000 NaN NaN 4.849 295.503 400.000 15.552 61 - 10000 2000.00 39.775 16.733 56.508 4.08 0.000 1.000 0.173 0.366 360.857 400.000 9.159 61 - 20000 4000.00 35.393 16.258 51.651 5.71 0.143 0.333 0.227 0.444 321.105 400.000 9.257 61 - 30000 6000.00 46.923 7.558 54.481 7.87 0.143 0.667 0.182 0.675 425.712 400.000 9.677 61 - 40000 8000.00 42.849 12.698 55.546 4.73 0.000 1.000 0.396 0.479 388.745 400.000 7.978 61 - 50000 10000.00 32.851 25.412 58.263 6.79 0.071 0.000 0.136 0.852 298.042 400.000 10.728 61 - 60000 12000.00 34.697 15.057 49.754 6.45 0.000 1.000 0.291 0.372 314.786 400.000 7.897 61 - 70000 14000.00 40.838 19.420 60.259 7.96 0.071 0.750 0.284 0.464 370.506 400.000 9.742 61 - 80000 16000.00 36.462 15.746 52.208 10.00 0.000 NaN NaN 0.550 330.801 400.000 12.900 61 - 90000 18000.00 38.967 17.987 56.955 5.00 0.000 NaN NaN 0.476 353.532 400.000 9.600 61 - 100000 20000.00 47.891 11.058 58.949 5.79 0.000 1.000 0.352 0.399 434.491 400.000 7.647 61 - 110000 22000.00 47.842 16.812 64.654 4.50 0.071 0.857 0.338 0.370 434.050 400.000 8.695 61 - 120000 24000.00 32.435 18.088 50.523 5.92 0.071 0.500 0.159 0.796 294.264 400.000 9.277 61 - 130000 26000.00 48.352 14.962 63.314 5.85 0.071 0.857 0.390 0.712 438.675 400.000 8.035 61 - 140000 28000.00 45.418 11.801 57.219 6.79 0.143 0.500 0.250 0.588 412.052 400.000 8.614 61 - 150000 30000.00 43.655 11.493 55.148 5.96 0.000 1.000 0.386 0.416 396.062 400.000 8.874 61 - 160000 32000.00 48.895 9.198 58.093 4.93 0.143 0.667 0.447 0.619 443.602 400.000 8.217 61 - 170000 34000.00 51.091 24.625 75.717 4.93 0.071 0.800 0.182 0.643 463.525 400.000 8.831 61 - 180000 36000.00 42.137 9.111 51.248 8.46 0.143 0.333 0.152 1.249 382.288 400.000 11.849 61 - 190000 38000.00 46.667 -0.177 46.490 5.33 0.000 NaN NaN 0.736 423.383 400.000 8.324 61 - 200000 40000.00 36.551 14.390 50.941 6.12 0.143 0.333 0.182 0.260 331.610 400.000 9.411 61 - 210000 42000.00 36.088 12.484 48.572 4.55 0.071 0.000 0.136 0.621 327.410 400.000 8.795 61 - 220000 44000.00 46.267 20.858 67.125 8.18 0.000 1.000 0.182 0.300 419.756 400.000 11.832 61 - 230000 46000.00 41.022 13.436 54.457 7.23 0.071 0.750 0.273 0.364 372.169 400.000 9.962 61 - 240000 48000.00 42.872 10.614 53.486 8.69 0.071 0.800 0.209 0.159 388.953 400.000 12.175 61 - 250000 50000.00 47.871 23.266 71.137 8.08 0.000 NaN NaN 0.601 434.308 400.000 10.837 61 - 260000 52000.00 46.938 18.731 65.669 6.74 0.071 0.000 0.136 0.357 425.845 400.000 10.204 61 - 270000 54000.00 31.762 13.332 45.094 5.20 0.000 1.000 0.564 0.334 288.164 400.000 9.468 61 - 280000 56000.00 34.028 6.896 40.925 5.29 0.071 0.800 0.273 0.488 308.722 400.000 8.638 61 - 290000 58000.00 36.643 5.255 41.898 5.44 0.000 1.000 0.341 0.758 332.440 400.000 10.386 61 - 300000 60000.00 41.037 0.593 41.630 6.25 0.071 0.750 0.193 0.622 372.308 400.000 8.528 61 - 310000 62000.00 41.521 6.459 47.979 6.69 0.071 0.857 0.201 0.608 376.698 400.000 8.655 61 - 320000 64000.00 37.988 9.793 47.781 4.82 0.143 0.750 0.455 0.277 344.642 400.000 7.598 61 - 330000 66000.00 50.520 18.244 68.764 5.00 0.143 0.750 0.330 0.656 458.348 400.000 8.801 61 - 340000 68000.00 41.520 2.940 44.460 5.52 0.071 0.875 0.352 0.565 376.690 400.000 7.415 61 - 350000 70000.00 38.332 23.772 62.104 6.33 0.000 1.000 0.345 0.404 347.770 400.000 7.283 61 - 360000 72000.00 41.192 13.719 54.911 9.00 0.000 NaN NaN 0.690 373.719 400.000 11.679 61 - 370000 74000.00 41.024 12.709 53.733 6.79 0.000 1.000 0.295 0.961 372.187 400.000 8.300 61 - 380000 76000.00 47.250 13.120 60.370 5.53 0.143 0.714 0.325 0.539 428.677 400.000 7.733 61 - 390000 78000.00 40.014 2.632 42.646 6.00 0.143 0.714 0.390 0.420 363.027 400.000 7.485 61 - 400000 80000.00 33.610 21.264 54.874 9.59 0.000 NaN NaN 1.318 304.927 400.000 11.503 61 - 410000 82000.00 49.302 14.391 63.693 7.57 0.071 0.800 0.309 0.499 447.296 400.000 7.863 61 - 420000 84000.00 38.658 18.701 57.359 6.68 0.000 1.000 0.242 0.288 350.729 400.000 10.134 61 - 430000 86000.00 38.984 11.395 50.379 7.06 0.071 0.667 0.258 0.398 353.687 400.000 7.877 61 - 440000 88000.00 39.188 9.807 48.995 6.78 0.071 0.667 0.152 0.652 355.534 400.000 9.920 61 - 450000 90000.00 33.969 12.119 46.088 5.86 0.071 0.667 0.197 0.306 308.183 400.000 9.477 61 - 460000 92000.00 46.408 4.461 50.869 8.74 0.071 0.667 0.197 1.119 421.040 400.000 10.859 61 - 470000 94000.00 41.029 12.818 53.848 7.15 0.143 0.000 0.136 1.198 372.241 400.000 10.002 61 - 480000 96000.00 36.577 14.595 51.172 6.32 0.143 0.667 0.197 0.593 331.849 400.000 9.152 61 - 490000 98000.00 37.966 8.163 46.129 6.32 0.071 0.889 0.409 0.310 344.449 400.000 8.494 61 - 500000 100000.00 45.924 14.922 60.846 10.01 0.000 1.000 0.136 0.995 416.649 400.000 13.602 61 - 510000 102000.00 46.476 18.356 64.832 6.21 0.071 0.800 0.173 1.128 421.654 400.000 9.986 61 - 520000 104000.00 45.986 3.412 49.398 6.49 0.143 0.600 0.173 0.651 417.210 400.000 8.325 61 - 530000 106000.00 38.162 7.297 45.459 7.64 0.071 0.750 0.205 0.174 346.229 400.000 10.013 61 - 540000 108000.00 42.935 11.993 54.928 6.42 0.071 0.833 0.212 0.604 389.524 400.000 9.461 61 - 550000 110000.00 35.027 11.418 46.445 6.83 0.071 0.889 0.293 0.467 317.784 400.000 7.699 61 - 560000 112000.00 47.505 20.391 67.896 8.58 0.071 0.500 0.159 0.209 430.993 400.000 10.858 61 - 570000 114000.00 40.693 24.049 64.743 6.10 0.071 0.800 0.355 0.851 369.189 400.000 8.719 61 - 580000 116000.00 39.850 7.283 47.133 4.96 0.000 1.000 0.205 0.591 361.539 400.000 8.208 61 - 590000 118000.00 42.525 9.146 51.671 7.21 0.000 1.000 0.167 0.464 385.806 400.000 9.593 61 - 600000 120000.00 45.477 6.024 51.501 5.19 0.071 0.800 0.236 0.429 412.589 400.000 8.106 61 - 610000 122000.00 43.171 10.238 53.409 6.37 0.143 0.500 0.227 1.275 391.668 390.000 8.689 61 - 620000 124000.00 41.562 9.774 51.336 5.60 0.071 0.833 0.341 0.248 377.070 390.000 7.871 61 - 630000 126000.00 44.859 18.433 63.292 7.35 0.000 1.000 0.136 0.841 406.983 390.000 11.889 61 - 640000 128000.00 39.831 7.621 47.452 7.81 0.071 0.500 0.136 0.491 361.366 390.000 11.163 61 - 650000 130000.00 40.026 7.839 47.866 5.11 0.071 0.857 0.318 0.295 363.138 390.000 8.140 61 - 660000 132000.00 41.785 8.561 50.345 6.61 0.000 1.000 0.364 0.447 379.094 390.000 8.972 61 - 670000 134000.00 39.281 20.792 60.073 8.17 0.071 0.750 0.205 0.326 356.382 390.000 11.501 61 - 680000 136000.00 39.819 12.032 51.850 5.89 0.071 0.500 0.136 0.462 361.255 390.000 10.529 61 - 690000 138000.00 38.896 14.668 53.564 7.50 0.143 0.333 0.167 0.460 352.884 390.000 10.890 61 - 700000 140000.00 41.581 11.614 53.194 5.41 0.071 0.667 0.242 0.413 377.242 390.000 9.804 61 - 710000 142000.00 42.792 2.423 45.214 7.03 0.071 0.800 0.355 0.830 388.227 380.000 9.364 61 - 720000 144000.00 26.006 22.773 48.778 6.06 0.071 0.500 0.136 0.443 235.936 380.000 9.811 61 - 730000 146000.00 37.667 0.292 37.959 4.57 0.071 0.800 0.282 0.472 341.734 380.000 7.716 61 - 740000 148000.00 38.737 22.766 61.504 8.79 0.000 1.000 0.159 1.109 351.444 380.000 10.999 61 - 750000 150000.00 37.745 9.409 47.154 6.24 0.143 0.500 0.159 0.117 342.442 380.000 10.782 61 - 760000 152000.00 42.745 5.114 47.860 6.07 0.143 0.600 0.382 0.562 387.809 380.000 7.963 61 - 770000 154000.00 40.623 8.374 48.997 5.86 0.000 1.000 0.227 0.917 368.555 380.000 8.423 61 - 780000 156000.00 43.284 21.667 64.950 10.04 0.000 1.000 0.136 0.288 392.692 380.000 13.780 61 - 790000 158000.00 32.744 15.016 47.759 6.73 0.071 0.667 0.394 0.616 297.067 380.000 9.042 61 - 800000 160000.00 34.942 -1.246 33.696 5.67 0.071 0.857 0.279 0.195 317.012 380.000 7.816 61 - 810000 162000.00 39.311 5.549 44.860 5.26 0.071 0.800 0.364 1.096 356.653 350.000 8.445 61 - 820000 164000.00 37.495 -0.253 37.242 6.30 0.143 0.333 0.424 0.173 340.177 350.000 7.884 61 - 830000 166000.00 42.275 5.039 47.314 4.16 0.143 0.818 0.289 0.842 383.538 350.000 7.895 61 - 840000 168000.00 34.381 3.897 38.279 8.24 0.071 0.800 0.227 0.375 311.925 350.000 10.496 61 - 850000 170000.00 36.997 -5.390 31.607 3.22 0.286 0.733 0.388 0.386 335.653 350.000 7.121 61 - 860000 172000.00 34.009 -0.011 33.999 8.09 0.071 0.833 0.220 0.867 308.551 350.000 9.056 61 - 870000 174000.00 36.465 1.978 38.443 7.03 0.286 0.429 0.195 0.418 330.831 350.000 9.819 61 - 880000 176000.00 47.138 1.342 48.480 4.47 0.071 0.800 0.309 0.747 427.660 350.000 8.427 61 - 890000 178000.00 38.041 8.861 46.902 5.12 0.071 0.500 0.182 0.617 345.126 350.000 8.854 61 - 900000 180000.00 35.658 -1.796 33.862 4.56 0.214 0.571 0.253 0.381 323.511 350.000 7.854 61 - 910000 182000.00 40.036 -7.948 32.088 5.35 0.071 0.900 0.432 0.388 363.225 350.000 8.367 61 - 920000 184000.00 31.469 4.602 36.070 6.66 0.000 NaN NaN 0.906 285.499 350.000 10.054 61 - 930000 186000.00 29.080 2.791 31.871 9.23 0.143 0.500 0.193 1.040 263.830 350.000 10.826 61 - 940000 188000.00 32.954 -0.341 32.612 4.54 0.214 0.250 0.170 0.466 298.974 350.000 7.883 61 - 950000 190000.00 32.921 -2.950 29.971 6.13 0.071 0.875 0.375 0.297 298.678 350.000 7.423 61 - 960000 192000.00 38.428 -0.426 38.002 5.63 0.071 0.889 0.394 0.264 348.636 350.000 7.419 61 - 970000 194000.00 25.807 6.442 32.249 9.11 0.143 0.000 0.136 0.396 234.130 350.000 12.318 61 - 980000 196000.00 27.616 -4.797 22.820 4.67 0.214 0.500 0.197 0.702 250.548 350.000 8.698 61 - 990000 198000.00 38.369 2.214 40.583 5.07 0.071 0.875 0.278 0.766 348.107 350.000 9.169 61 - 1000000 200000.00 38.004 17.807 55.810 8.70 0.071 0.500 0.136 0.930 344.788 350.000 12.789 61