X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB063.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB063.stat;h=0000000000000000000000000000000000000000;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=f79eb20227f47d8fa18fc24bfc8839ab3cd67a59;hpb=036e8e1e671a1293c1f636d9246e3dfd74f38ec1;p=unres.git diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB063.stat b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB063.stat deleted file mode 100644 index f79eb20..0000000 --- a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB063.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 35.368 20.946 56.314 12.87 0.000 NaN NaN 0.931 320.878 400.000 15.552 63 - 10000 2000.00 37.443 -9.809 27.635 5.89 0.071 0.750 0.420 3.490 339.705 400.000 9.290 63 - 20000 4000.00 38.242 3.221 41.464 4.85 0.071 0.667 0.394 2.295 346.955 400.000 8.304 63 - 30000 6000.00 32.546 0.326 32.872 6.83 0.000 1.000 0.386 1.649 295.277 400.000 8.951 63 - 40000 8000.00 40.345 -6.753 33.593 6.63 0.000 1.000 0.307 1.451 366.034 400.000 8.437 63 - 50000 10000.00 36.897 -0.391 36.506 5.22 0.143 0.750 0.517 3.266 334.749 400.000 9.737 63 - 60000 12000.00 38.184 -4.435 33.749 6.85 0.000 1.000 0.455 2.086 346.427 400.000 8.183 63 - 70000 14000.00 40.211 -6.489 33.722 5.42 0.071 0.800 0.527 2.166 364.819 400.000 8.814 63 - 80000 16000.00 42.090 10.082 52.172 10.04 0.000 NaN NaN 1.625 381.862 400.000 12.264 63 - 90000 18000.00 37.119 6.271 43.390 5.65 0.000 1.000 0.273 2.453 336.765 400.000 9.426 63 - 100000 20000.00 33.849 -6.018 27.831 8.33 0.000 NaN NaN 1.641 307.092 400.000 11.938 63 - 110000 22000.00 36.778 -7.922 28.856 5.65 0.071 0.500 0.273 1.400 333.666 400.000 9.960 63 - 120000 24000.00 38.593 0.609 39.202 7.39 0.000 1.000 0.258 1.916 350.133 400.000 9.849 63 - 130000 26000.00 36.658 2.561 39.219 7.14 0.071 0.667 0.182 3.310 332.580 400.000 9.639 63 - 140000 28000.00 33.396 14.528 47.924 6.89 0.071 0.500 0.136 1.703 302.984 400.000 10.234 63 - 150000 30000.00 35.287 1.099 36.386 5.42 0.214 0.571 0.286 1.289 320.139 400.000 7.195 63 - 160000 32000.00 38.143 9.361 47.504 5.46 0.071 0.800 0.318 2.114 346.049 400.000 9.443 63 - 170000 34000.00 39.376 -8.323 31.053 7.44 0.000 1.000 0.227 1.602 357.238 400.000 10.228 63 - 180000 36000.00 39.422 -6.630 32.792 5.26 0.000 1.000 0.386 1.717 357.658 400.000 9.784 63 - 190000 38000.00 43.937 -8.308 35.629 6.83 0.000 NaN NaN 2.007 398.618 400.000 10.774 63 - 200000 40000.00 31.008 3.747 34.755 6.16 0.143 0.500 0.148 1.971 281.322 400.000 10.374 63 - 210000 42000.00 35.775 5.717 41.492 7.13 0.000 1.000 0.273 1.819 324.572 400.000 10.523 63 - 220000 44000.00 38.155 -0.481 37.673 7.47 0.071 0.833 0.265 1.525 346.160 400.000 9.749 63 - 230000 46000.00 45.315 -6.568 38.747 8.89 0.071 0.667 0.167 2.373 411.118 400.000 12.336 63 - 240000 48000.00 34.230 3.550 37.780 6.22 0.000 NaN NaN 1.897 310.554 400.000 9.849 63 - 250000 50000.00 37.093 4.477 41.570 8.42 0.000 NaN NaN 1.816 336.528 400.000 12.723 63 - 260000 52000.00 42.892 1.308 44.200 4.09 0.071 0.750 0.693 2.051 389.134 400.000 8.565 63 - 270000 54000.00 37.748 -6.130 31.618 5.07 0.071 0.500 0.795 4.110 342.467 400.000 9.134 63 - 280000 56000.00 42.804 -3.946 38.858 8.30 0.000 1.000 0.318 2.458 388.339 400.000 10.253 63 - 290000 58000.00 34.455 -3.334 31.121 9.26 0.000 NaN NaN 2.142 312.593 400.000 11.552 63 - 300000 60000.00 30.515 -8.399 22.116 5.27 0.071 0.500 0.727 0.852 276.848 400.000 7.763 63 - 310000 62000.00 39.217 -9.217 30.000 6.58 0.071 0.833 0.379 1.698 355.800 390.000 8.774 63 - 320000 64000.00 47.253 -13.793 33.460 6.39 0.000 1.000 0.538 2.032 428.701 390.000 7.222 63 - 330000 66000.00 44.352 3.006 47.358 8.80 0.071 0.000 0.136 1.339 402.389 390.000 10.599 63 - 340000 68000.00 34.262 7.389 41.651 6.33 0.000 1.000 0.212 2.123 310.845 390.000 9.697 63 - 350000 70000.00 39.945 -1.774 38.172 8.68 0.071 0.000 0.136 1.143 362.405 390.000 12.387 63 - 360000 72000.00 36.867 -3.794 33.072 6.10 0.071 0.500 0.159 0.848 334.473 390.000 9.605 63 - 370000 74000.00 37.730 2.723 40.452 6.19 0.071 0.667 0.197 1.587 342.304 390.000 9.405 63 - 380000 76000.00 34.793 -14.704 20.089 6.01 0.000 1.000 0.391 1.601 315.657 390.000 8.718 63 - 390000 78000.00 33.588 1.527 35.115 4.17 0.143 0.500 0.420 3.361 304.732 390.000 7.794 63 - 400000 80000.00 43.533 -13.862 29.670 5.69 0.143 0.833 0.375 1.102 394.950 390.000 8.863 63 - 410000 82000.00 39.362 -30.624 8.739 5.86 0.143 0.667 0.273 2.472 357.117 370.000 8.216 63 - 420000 84000.00 37.710 -12.389 25.320 6.74 0.071 0.750 0.409 1.951 342.123 370.000 7.317 63 - 430000 86000.00 44.231 -1.670 42.561 6.40 0.071 0.500 0.136 1.810 401.287 370.000 9.627 63 - 440000 88000.00 34.227 -14.693 19.534 7.65 0.071 0.000 0.136 1.340 310.528 370.000 11.292 63 - 450000 90000.00 33.072 -25.727 7.345 4.70 0.214 0.571 0.286 1.531 300.047 370.000 8.208 63 - 460000 92000.00 34.596 -0.043 34.553 3.79 0.071 0.833 0.220 3.804 313.873 370.000 8.350 63 - 470000 94000.00 34.728 -2.557 32.170 7.27 0.071 0.667 0.167 1.503 315.067 370.000 10.656 63 - 480000 96000.00 26.578 -15.030 11.548 5.72 0.143 0.600 0.264 1.886 241.130 370.000 7.763 63 - 490000 98000.00 41.508 -8.660 32.848 5.99 0.143 0.333 0.167 2.903 376.578 370.000 8.657 63 - 500000 100000.00 38.032 1.167 39.200 5.56 0.071 0.500 0.159 1.916 345.050 370.000 9.845 63 - 510000 102000.00 34.815 -20.215 14.600 5.50 0.143 0.750 0.352 0.618 315.858 360.000 8.709 63 - 520000 104000.00 32.535 -14.051 18.484 6.32 0.071 0.875 0.494 1.912 295.176 360.000 7.574 63 - 530000 106000.00 38.245 -17.832 20.413 6.41 0.071 0.800 0.409 1.805 346.979 360.000 8.172 63 - 540000 108000.00 34.451 -14.942 19.509 6.34 0.000 1.000 0.322 1.109 312.555 360.000 7.619 63 - 550000 110000.00 30.019 -14.647 15.372 5.33 0.000 1.000 0.491 1.088 272.343 360.000 8.929 63 - 560000 112000.00 26.968 -1.406 25.562 9.11 0.071 0.000 0.136 1.473 244.667 360.000 12.484 63 - 570000 114000.00 37.761 -1.775 35.986 5.58 0.071 0.750 0.307 3.723 342.586 360.000 9.352 63 - 580000 116000.00 37.481 -10.560 26.920 6.01 0.143 0.714 0.461 3.109 340.044 360.000 8.559 63 - 590000 118000.00 31.871 -12.488 19.383 4.93 0.143 0.600 0.300 1.013 289.150 360.000 8.460 63 - 600000 120000.00 35.940 -14.342 21.598 5.13 0.143 0.000 0.159 1.809 326.065 360.000 9.060 63 - 610000 122000.00 43.088 -34.767 8.322 4.96 0.214 0.700 0.282 1.563 390.921 340.000 6.952 63 - 620000 124000.00 31.896 -25.824 6.072 5.00 0.286 0.556 0.354 1.054 289.379 340.000 7.567 63 - 630000 126000.00 38.325 -25.259 13.066 5.55 0.214 0.700 0.241 1.855 347.703 340.000 7.208 63 - 640000 128000.00 34.844 -22.171 12.673 4.08 0.214 0.250 0.239 0.763 316.126 340.000 8.964 63 - 650000 130000.00 32.896 -10.847 22.049 6.46 0.143 0.000 0.159 1.056 298.450 340.000 10.572 63 - 660000 132000.00 37.334 -6.037 31.298 7.16 0.000 1.000 0.227 1.484 338.714 340.000 11.262 63 - 670000 134000.00 30.885 -15.170 15.715 7.04 0.143 0.833 0.303 2.955 280.207 340.000 6.962 63 - 680000 136000.00 36.040 -11.313 24.727 5.70 0.214 0.400 0.164 2.706 326.971 340.000 8.613 63 - 690000 138000.00 33.947 -13.887 20.060 6.73 0.000 1.000 0.227 1.442 307.981 340.000 7.879 63 - 700000 140000.00 28.472 -22.142 6.330 6.90 0.071 0.833 0.318 1.799 258.309 340.000 7.611 63 - 710000 142000.00 27.427 -28.241 -0.814 5.01 0.214 0.700 0.382 1.586 248.833 340.000 7.044 63 - 720000 144000.00 38.528 -25.382 13.147 4.79 0.143 0.667 0.265 2.177 349.548 340.000 8.023 63 - 730000 146000.00 39.295 -17.013 22.282 8.00 0.214 0.571 0.240 1.645 356.508 340.000 10.157 63 - 740000 148000.00 31.220 -9.028 22.192 6.92 0.071 0.875 0.324 2.418 283.245 340.000 8.676 63 - 750000 150000.00 44.082 -7.104 36.978 4.64 0.000 1.000 0.418 2.201 399.933 340.000 8.016 63 - 760000 152000.00 27.968 -22.139 5.829 6.70 0.000 1.000 0.402 1.542 253.740 340.000 8.022 63 - 770000 154000.00 30.619 -7.888 22.730 6.38 0.000 1.000 0.136 2.506 277.787 340.000 11.064 63 - 780000 156000.00 27.532 -15.372 12.160 6.00 0.071 0.500 0.205 2.643 249.781 340.000 8.713 63 - 790000 158000.00 32.606 -19.546 13.060 5.70 0.143 0.800 0.491 2.114 295.818 340.000 7.295 63 - 800000 160000.00 32.709 -16.797 15.913 4.92 0.143 0.714 0.468 1.589 296.757 340.000 8.112 63 - 810000 162000.00 36.957 -8.473 28.484 7.20 0.071 0.667 0.167 1.073 335.290 340.000 9.648 63 - 820000 164000.00 25.779 -31.628 -5.849 5.58 0.143 0.714 0.292 1.075 233.885 340.000 8.334 63 - 830000 166000.00 35.586 -19.067 16.519 4.48 0.143 0.333 0.303 0.942 322.852 340.000 8.774 63 - 840000 168000.00 29.001 -21.243 7.758 6.43 0.214 0.625 0.290 1.383 263.116 340.000 7.223 63 - 850000 170000.00 31.822 -19.919 11.903 4.68 0.143 0.714 0.422 2.409 288.709 340.000 8.100 63 - 860000 172000.00 30.553 -17.472 13.081 5.92 0.143 0.778 0.333 1.251 277.195 340.000 7.731 63 - 870000 174000.00 32.957 -19.119 13.839 5.63 0.143 0.333 0.167 0.753 299.007 340.000 9.554 63 - 880000 176000.00 25.170 -21.468 3.702 4.67 0.071 0.500 0.205 2.107 228.359 340.000 8.713 63 - 890000 178000.00 29.861 -18.057 11.804 5.68 0.143 0.500 0.307 2.050 270.913 340.000 8.308 63 - 900000 180000.00 36.069 -18.943 17.127 6.73 0.143 0.333 0.136 2.511 327.239 340.000 7.468 63 - 910000 182000.00 30.534 -29.386 1.149 4.70 0.286 0.556 0.303 1.714 277.021 330.000 7.642 63 - 920000 184000.00 38.468 -16.738 21.730 4.66 0.143 0.333 0.182 1.726 348.999 330.000 8.311 63 - 930000 186000.00 28.351 -30.753 -2.401 4.82 0.214 0.750 0.360 1.722 257.217 330.000 6.699 63 - 940000 188000.00 29.544 -33.351 -3.807 5.71 0.286 0.692 0.276 1.853 268.039 330.000 6.865 63 - 950000 190000.00 33.073 -16.888 16.185 5.76 0.286 0.500 0.307 2.768 300.054 330.000 6.931 63 - 960000 192000.00 32.436 -16.158 16.278 5.07 0.071 0.800 0.282 2.412 294.278 330.000 7.823 63 - 970000 194000.00 37.870 -12.868 25.001 4.93 0.071 0.750 0.318 0.763 343.572 330.000 8.898 63 - 980000 196000.00 36.862 -14.318 22.544 6.22 0.000 1.000 0.394 2.109 334.432 330.000 8.467 63 - 990000 198000.00 35.973 -26.371 9.602 5.50 0.143 0.800 0.405 1.226 326.361 330.000 7.192 63 - 1000000 200000.00 35.205 -23.110 12.095 5.31 0.286 0.333 0.167 3.277 319.399 330.000 9.643 63