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_GB016.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB016.stat;h=0000000000000000000000000000000000000000;hp=2d5e6f5d091a2a2b55c9713bcfa6de416d64ac83;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB016.stat b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB016.stat deleted file mode 100644 index 2d5e6f5..0000000 --- a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB016.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 42.286 24.668 66.954 12.87 0.000 NaN NaN 0.706 383.638 330.000 15.552 16 - 10000 2000.00 33.995 -14.556 19.439 5.94 0.000 1.000 0.432 2.923 308.416 330.000 8.933 16 - 20000 4000.00 27.910 -16.636 11.274 5.36 0.143 0.500 0.193 2.111 253.215 330.000 7.536 16 - 30000 6000.00 32.844 -11.769 21.074 10.17 0.000 1.000 0.250 2.833 297.974 330.000 13.682 16 - 40000 8000.00 33.879 -7.497 26.382 6.63 0.071 0.875 0.312 1.488 307.369 330.000 9.292 16 - 50000 10000.00 36.704 -15.580 21.124 7.90 0.071 0.750 0.216 0.671 333.001 330.000 10.562 16 - 60000 12000.00 36.977 -17.335 19.642 4.59 0.214 0.571 0.195 2.195 335.472 330.000 8.051 16 - 70000 14000.00 24.479 -10.256 14.223 7.24 0.214 0.400 0.200 1.722 222.090 330.000 9.088 16 - 80000 16000.00 32.518 -20.471 12.046 3.95 0.214 0.500 0.409 1.547 295.016 330.000 7.682 16 - 90000 18000.00 29.159 -11.765 17.395 6.20 0.071 0.800 0.255 2.056 264.549 330.000 7.688 16 - 100000 20000.00 29.393 -1.043 28.350 6.36 0.071 0.000 0.136 1.894 266.669 330.000 11.566 16 - 110000 22000.00 40.318 0.577 40.895 9.13 0.000 NaN NaN 1.130 365.789 390.000 11.691 16 - 120000 24000.00 40.900 2.941 43.840 8.39 0.000 1.000 0.182 0.335 371.063 390.000 12.437 16 - 130000 26000.00 46.549 4.849 51.398 8.95 0.000 NaN NaN 2.121 422.319 390.000 12.891 16 - 140000 28000.00 50.539 -8.812 41.728 4.80 0.071 0.750 0.364 2.232 458.519 390.000 8.653 16 - 150000 30000.00 42.215 7.145 49.361 5.93 0.214 0.400 0.218 2.476 382.998 390.000 8.358 16 - 160000 32000.00 32.637 2.953 35.590 5.00 0.071 0.667 0.394 2.055 296.100 390.000 8.851 16 - 170000 34000.00 44.463 3.248 47.712 5.05 0.071 0.667 0.333 1.983 403.395 390.000 9.565 16 - 180000 36000.00 52.370 -10.680 41.690 7.63 0.143 0.000 0.159 1.855 475.125 390.000 10.959 16 - 190000 38000.00 34.329 5.898 40.227 8.74 0.000 NaN NaN 2.530 311.453 390.000 13.166 16 - 200000 40000.00 46.416 -0.437 45.979 8.38 0.071 0.500 0.159 0.967 421.110 390.000 10.974 16 - 210000 42000.00 36.507 -3.343 33.164 12.63 0.000 NaN NaN 3.810 331.209 370.000 16.160 16 - 220000 44000.00 44.366 -1.684 42.682 9.47 0.000 NaN NaN 1.039 402.511 370.000 13.931 16 - 230000 46000.00 35.581 -1.111 34.471 7.85 0.071 0.500 0.205 3.628 322.812 370.000 10.181 16 - 240000 48000.00 35.981 -6.322 29.660 12.55 0.000 NaN NaN 2.378 326.440 370.000 16.210 16 - 250000 50000.00 40.951 -1.212 39.740 6.87 0.143 0.333 0.227 2.520 371.533 370.000 9.910 16 - 260000 52000.00 43.895 5.202 49.097 5.68 0.000 1.000 0.330 3.343 398.238 370.000 8.029 16 - 270000 54000.00 38.274 -6.422 31.852 10.64 0.000 NaN NaN 1.208 347.242 370.000 13.901 16 - 280000 56000.00 30.822 -13.843 16.979 4.67 0.071 0.750 0.307 3.735 279.633 370.000 8.891 16 - 290000 58000.00 39.314 11.522 50.836 8.58 0.000 1.000 0.318 2.985 356.681 370.000 10.872 16 - 300000 60000.00 38.829 0.047 38.876 5.13 0.071 0.500 0.159 1.305 352.276 370.000 9.883 16 - 310000 62000.00 39.142 1.051 40.192 8.36 0.071 0.667 0.212 1.439 355.115 360.000 10.849 16 - 320000 64000.00 39.334 -3.921 35.413 7.64 0.071 0.500 0.205 2.762 356.857 360.000 10.705 16 - 330000 66000.00 40.532 0.105 40.638 7.28 0.000 1.000 0.295 1.264 367.731 360.000 9.668 16 - 340000 68000.00 32.940 2.577 35.517 5.43 0.071 0.750 0.432 2.444 298.844 360.000 8.920 16 - 350000 70000.00 37.399 -3.803 33.596 4.16 0.071 0.667 0.318 1.648 339.302 360.000 7.974 16 - 360000 72000.00 37.185 5.504 42.690 8.04 0.143 0.333 0.167 1.854 337.365 360.000 12.172 16 - 370000 74000.00 34.281 -16.503 17.778 10.31 0.000 NaN NaN 1.457 311.011 360.000 14.144 16 - 380000 76000.00 34.803 -5.412 29.392 6.25 0.143 0.714 0.247 2.247 315.754 360.000 8.800 16 - 390000 78000.00 47.736 -5.222 42.514 7.73 0.000 1.000 0.364 1.471 433.083 360.000 10.839 16 - 400000 80000.00 39.054 -0.914 38.139 6.74 0.000 1.000 0.136 2.009 354.314 360.000 11.295 16 - 410000 82000.00 45.196 -0.932 44.263 9.09 0.000 1.000 0.250 1.986 410.038 360.000 11.577 16 - 420000 84000.00 31.950 -1.968 29.982 10.13 0.000 NaN NaN 2.067 289.864 360.000 12.759 16 - 430000 86000.00 32.667 -4.847 27.820 7.43 0.071 0.800 0.300 1.746 296.375 360.000 7.914 16 - 440000 88000.00 30.883 -5.877 25.006 5.17 0.000 1.000 0.591 2.663 280.185 360.000 8.959 16 - 450000 90000.00 32.429 3.297 35.725 4.63 0.000 1.000 0.364 2.295 294.208 360.000 8.832 16 - 460000 92000.00 27.317 -16.367 10.949 4.79 0.071 0.875 0.267 1.707 247.830 360.000 8.877 16 - 470000 94000.00 41.880 6.515 48.395 6.57 0.000 NaN NaN 1.616 379.959 360.000 10.731 16 - 480000 96000.00 42.935 -10.629 32.306 4.71 0.000 1.000 0.333 2.827 389.530 360.000 8.153 16 - 490000 98000.00 35.763 1.166 36.929 5.67 0.071 0.800 0.555 1.825 324.457 360.000 8.306 16 - 500000 100000.00 35.181 7.670 42.852 6.99 0.000 1.000 0.242 1.847 319.182 360.000 9.716 16 - 510000 102000.00 36.611 -4.632 31.979 4.90 0.000 NaN NaN 2.022 332.154 400.000 8.442 16 - 520000 104000.00 37.679 -5.540 32.139 8.44 0.000 NaN NaN 2.469 341.847 400.000 13.639 16 - 530000 106000.00 40.914 10.005 50.919 9.06 0.000 1.000 0.227 2.667 371.193 400.000 11.383 16 - 540000 108000.00 40.984 -10.265 30.719 5.93 0.214 0.500 0.205 1.820 371.826 400.000 8.687 16 - 550000 110000.00 33.316 -4.084 29.233 6.77 0.000 NaN NaN 1.228 302.262 400.000 9.704 16 - 560000 112000.00 38.797 -0.949 37.848 7.43 0.143 0.000 0.159 1.573 351.982 400.000 10.308 16 - 570000 114000.00 45.005 -7.737 37.268 8.13 0.000 1.000 0.295 1.268 408.312 400.000 11.657 16 - 580000 116000.00 37.538 9.984 47.521 5.34 0.000 NaN NaN 2.901 340.561 400.000 10.472 16 - 590000 118000.00 32.073 9.457 41.530 6.39 0.000 NaN NaN 1.511 290.983 400.000 8.870 16 - 600000 120000.00 47.123 -4.736 42.387 7.98 0.000 1.000 0.182 1.743 427.526 400.000 12.324 16 - 610000 122000.00 38.768 2.524 41.293 7.65 0.000 NaN NaN 2.596 351.726 400.000 11.759 16 - 620000 124000.00 32.499 -4.593 27.906 6.15 0.000 1.000 0.333 1.334 294.849 400.000 8.315 16 - 630000 126000.00 43.860 16.636 60.496 8.94 0.071 0.000 0.136 2.211 397.920 400.000 13.743 16 - 640000 128000.00 41.495 -8.790 32.705 8.06 0.000 1.000 0.212 1.396 376.466 400.000 11.252 16 - 650000 130000.00 33.389 7.099 40.488 5.62 0.000 1.000 0.182 1.374 302.924 400.000 9.655 16 - 660000 132000.00 39.886 -0.081 39.805 6.14 0.071 0.800 0.300 3.035 361.871 400.000 9.428 16 - 670000 134000.00 34.070 9.590 43.659 8.51 0.000 1.000 0.159 2.974 309.097 400.000 11.228 16 - 680000 136000.00 45.628 3.490 49.117 6.56 0.000 NaN NaN 2.212 413.957 400.000 10.575 16 - 690000 138000.00 30.413 3.786 34.199 4.92 0.071 0.000 0.136 2.442 275.922 400.000 8.162 16 - 700000 140000.00 41.812 1.781 43.593 5.19 0.000 1.000 0.335 1.280 379.338 400.000 7.034 16 - 710000 142000.00 42.262 -1.613 40.649 6.59 0.000 1.000 0.239 1.313 383.422 390.000 7.876 16 - 720000 144000.00 36.081 9.663 45.744 10.62 0.071 0.000 0.136 4.552 327.347 390.000 13.929 16 - 730000 146000.00 32.327 -0.990 31.336 11.26 0.071 0.500 0.159 2.297 293.283 390.000 14.673 16 - 740000 148000.00 35.513 5.801 41.314 7.48 0.000 NaN NaN 2.495 322.195 390.000 10.625 16 - 750000 150000.00 38.443 6.076 44.519 10.71 0.000 NaN NaN 1.503 348.771 390.000 14.455 16 - 760000 152000.00 40.732 -4.829 35.903 7.25 0.000 1.000 0.318 2.097 369.542 390.000 8.575 16 - 770000 154000.00 36.939 4.652 41.592 8.38 0.000 NaN NaN 1.480 335.132 390.000 13.031 16 - 780000 156000.00 40.897 3.110 44.007 4.83 0.000 1.000 0.409 1.379 371.035 390.000 9.349 16 - 790000 158000.00 43.859 22.309 66.167 10.28 0.000 1.000 0.136 1.829 397.909 390.000 13.691 16 - 800000 160000.00 32.466 5.460 37.926 9.19 0.071 0.000 0.136 1.105 294.547 390.000 12.743 16 - 810000 162000.00 29.180 2.835 32.015 9.71 0.000 1.000 0.273 1.541 264.735 370.000 12.759 16 - 820000 164000.00 40.259 1.188 41.447 6.53 0.000 NaN NaN 1.673 365.251 370.000 9.596 16 - 830000 166000.00 36.748 -13.275 23.473 5.17 0.143 0.333 0.500 1.775 333.401 370.000 7.706 16 - 840000 168000.00 40.758 -8.663 32.095 6.17 0.071 0.500 0.182 1.185 369.775 370.000 9.253 16 - 850000 170000.00 31.251 -3.629 27.622 6.08 0.000 1.000 0.500 2.524 283.527 370.000 7.421 16 - 860000 172000.00 41.786 -8.225 33.561 6.62 0.000 NaN NaN 1.921 379.104 370.000 10.311 16 - 870000 174000.00 34.630 1.419 36.049 8.46 0.071 0.000 0.136 1.917 314.180 370.000 12.369 16 - 880000 176000.00 37.090 -1.233 35.856 5.51 0.000 NaN NaN 0.937 336.497 370.000 9.816 16 - 890000 178000.00 32.385 5.788 38.173 4.32 0.214 0.000 0.364 2.918 293.813 370.000 8.759 16 - 900000 180000.00 44.920 -14.119 30.801 5.21 0.143 0.714 0.357 2.451 407.539 370.000 8.419 16 - 910000 182000.00 35.327 1.274 36.601 5.79 0.000 1.000 0.818 1.357 320.506 360.000 7.738 16 - 920000 184000.00 26.741 -12.879 13.863 5.71 0.214 0.667 0.293 1.753 242.612 360.000 7.480 16 - 930000 186000.00 40.362 -4.594 35.768 8.37 0.000 NaN NaN 2.304 366.184 360.000 10.438 16 - 940000 188000.00 26.357 -9.499 16.858 5.32 0.071 0.000 0.727 1.552 239.122 360.000 9.044 16 - 950000 190000.00 32.788 0.090 32.878 5.14 0.000 1.000 0.136 1.403 297.469 360.000 9.332 16 - 960000 192000.00 41.852 -12.510 29.341 6.34 0.071 0.833 0.182 1.508 379.702 360.000 8.779 16 - 970000 194000.00 47.878 -2.420 45.457 5.29 0.071 0.750 0.489 2.033 434.371 360.000 8.586 16 - 980000 196000.00 34.133 7.665 41.798 7.09 0.000 1.000 0.273 2.093 309.669 360.000 8.967 16 - 990000 198000.00 45.150 -7.899 37.251 7.12 0.143 0.714 0.221 2.919 409.623 360.000 7.863 16 - 1000000 200000.00 40.133 -10.104 30.030 10.49 0.071 0.000 0.136 1.462 364.110 360.000 13.937 16