X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB058.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB058.stat;h=0000000000000000000000000000000000000000;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=798af556c3c6ac3a34e029e40fecab3c87d57635;hpb=036e8e1e671a1293c1f636d9246e3dfd74f38ec1;p=unres.git diff --git a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB058.stat b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB058.stat deleted file mode 100644 index 798af55..0000000 --- a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB058.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 46.383 112.507 158.890 12.87 0.000 NaN NaN 4.850 420.808 390.000 15.552 58 - 10000 2000.00 40.870 7.906 48.777 4.73 0.000 1.000 0.318 0.852 370.797 390.000 9.121 58 - 20000 4000.00 47.581 5.710 53.291 5.76 0.357 0.583 0.326 0.840 431.680 390.000 7.348 58 - 30000 6000.00 35.184 9.334 44.518 5.80 0.071 0.667 0.364 0.887 319.208 390.000 7.757 58 - 40000 8000.00 42.687 -1.311 41.376 8.08 0.071 0.750 0.170 0.304 387.276 390.000 8.922 58 - 50000 10000.00 37.847 22.264 60.111 5.08 0.000 1.000 0.318 0.394 343.364 390.000 8.643 58 - 60000 12000.00 44.688 3.088 47.776 5.67 0.071 0.800 0.318 0.754 405.434 390.000 7.998 58 - 70000 14000.00 43.729 6.610 50.340 4.34 0.071 0.857 0.292 0.553 396.734 390.000 8.919 58 - 80000 16000.00 48.121 12.745 60.866 7.09 0.000 1.000 0.318 0.691 436.576 390.000 10.446 58 - 90000 18000.00 31.624 19.159 50.782 7.74 0.000 1.000 0.182 0.276 286.906 390.000 12.265 58 - 100000 20000.00 44.191 17.085 61.276 5.23 0.071 0.000 0.136 0.640 400.921 390.000 8.655 58 - 110000 22000.00 39.375 1.409 40.785 6.87 0.000 1.000 0.443 0.279 357.235 390.000 8.551 58 - 120000 24000.00 37.369 9.465 46.834 3.61 0.143 0.333 0.242 1.281 339.028 390.000 7.552 58 - 130000 26000.00 33.786 19.884 53.670 4.83 0.000 1.000 0.159 0.802 306.523 390.000 8.688 58 - 140000 28000.00 44.456 15.658 60.115 5.38 0.143 0.500 0.170 0.514 403.330 390.000 10.070 58 - 150000 30000.00 30.823 17.339 48.163 8.91 0.000 1.000 0.136 0.387 279.645 390.000 11.752 58 - 160000 32000.00 47.228 14.057 61.285 11.84 0.000 NaN NaN 0.465 428.481 390.000 15.264 58 - 170000 34000.00 45.621 23.396 69.017 10.12 0.000 NaN NaN 0.797 413.898 390.000 13.246 58 - 180000 36000.00 44.501 -0.499 44.001 7.10 0.071 0.857 0.344 0.261 403.734 390.000 7.387 58 - 190000 38000.00 37.508 1.901 39.409 7.89 0.071 0.500 0.159 0.394 340.292 390.000 12.228 58 - 200000 40000.00 37.676 10.316 47.992 7.68 0.000 1.000 0.273 0.606 341.818 390.000 10.154 58 - 210000 42000.00 36.961 11.095 48.056 6.53 0.000 1.000 0.295 0.951 335.330 390.000 9.658 58 - 220000 44000.00 39.941 9.353 49.294 6.99 0.071 0.667 0.212 0.233 362.364 390.000 8.262 58 - 230000 46000.00 47.882 5.087 52.969 5.57 0.071 0.750 0.591 0.435 434.408 390.000 8.484 58 - 240000 48000.00 40.760 9.790 50.550 7.97 0.000 NaN NaN 0.388 369.795 390.000 11.783 58 - 250000 50000.00 47.357 8.839 56.196 8.85 0.071 0.000 0.136 0.540 429.648 390.000 13.020 58 - 260000 52000.00 46.244 11.730 57.974 8.16 0.214 0.625 0.193 0.629 419.550 390.000 11.615 58 - 270000 54000.00 35.999 2.384 38.384 8.22 0.000 1.000 0.152 0.997 326.606 390.000 11.743 58 - 280000 56000.00 40.150 -2.864 37.285 6.07 0.214 0.727 0.285 0.304 364.257 390.000 8.005 58 - 290000 58000.00 35.144 6.062 41.206 7.78 0.143 0.000 0.182 0.798 318.849 390.000 9.281 58 - 300000 60000.00 38.586 21.437 60.023 9.47 0.000 NaN NaN 0.832 350.073 390.000 11.118 58 - 310000 62000.00 45.491 16.846 62.336 6.39 0.071 0.500 0.159 0.807 412.713 380.000 11.134 58 - 320000 64000.00 35.760 6.086 41.846 8.56 0.071 0.667 0.152 0.611 324.430 380.000 10.725 58 - 330000 66000.00 37.832 4.328 42.160 3.96 0.071 0.833 0.333 1.303 343.230 380.000 7.673 58 - 340000 68000.00 42.684 9.494 52.179 7.20 0.000 NaN NaN 0.699 387.255 380.000 9.404 58 - 350000 70000.00 33.734 13.959 47.693 8.22 0.071 0.500 0.159 0.653 306.052 380.000 11.076 58 - 360000 72000.00 38.242 3.456 41.698 6.16 0.286 0.636 0.351 1.606 346.951 380.000 8.281 58 - 370000 74000.00 28.960 7.316 36.277 6.85 0.071 0.500 0.182 0.766 262.743 380.000 10.739 58 - 380000 76000.00 37.951 12.153 50.104 5.60 0.000 1.000 0.182 0.417 344.310 380.000 8.719 58 - 390000 78000.00 30.816 11.246 42.062 8.17 0.071 0.667 0.152 0.274 279.577 380.000 10.697 58 - 400000 80000.00 30.920 17.281 48.201 6.14 0.000 1.000 0.182 0.200 280.519 380.000 10.530 58 - 410000 82000.00 34.985 2.666 37.652 9.49 0.000 1.000 0.205 0.333 317.405 370.000 12.535 58 - 420000 84000.00 41.376 11.041 52.417 6.43 0.143 0.750 0.222 0.569 375.386 370.000 9.780 58 - 430000 86000.00 35.642 -2.661 32.981 5.00 0.286 0.636 0.277 1.473 323.363 370.000 6.859 58 - 440000 88000.00 39.134 6.697 45.830 6.08 0.071 0.857 0.325 0.804 355.041 370.000 8.396 58 - 450000 90000.00 37.147 15.357 52.504 6.34 0.214 0.400 0.164 0.803 337.014 370.000 10.727 58 - 460000 92000.00 40.604 1.934 42.538 5.19 0.214 0.625 0.210 1.039 368.380 370.000 8.473 58 - 470000 94000.00 32.525 9.349 41.874 5.36 0.071 0.750 0.239 0.498 295.086 370.000 9.142 58 - 480000 96000.00 33.860 17.310 51.170 5.91 0.071 0.500 0.273 0.564 307.194 370.000 8.291 58 - 490000 98000.00 47.786 -2.024 45.762 5.59 0.000 1.000 0.445 0.423 433.542 370.000 8.212 58 - 500000 100000.00 37.197 12.569 49.766 4.92 0.000 1.000 0.364 1.126 337.472 370.000 9.502 58 - 510000 102000.00 35.208 -6.346 28.862 5.19 0.214 0.786 0.406 0.681 319.423 360.000 7.088 58 - 520000 104000.00 35.440 6.649 42.089 7.62 0.071 0.667 0.227 0.715 321.528 360.000 9.357 58 - 530000 106000.00 31.825 7.284 39.108 5.57 0.071 0.889 0.298 0.323 288.730 360.000 7.073 58 - 540000 108000.00 37.009 -6.208 30.801 4.49 0.071 0.875 0.312 0.340 335.765 360.000 7.440 58 - 550000 110000.00 29.819 12.240 42.059 4.91 0.071 0.667 0.212 0.595 270.531 360.000 9.153 58 - 560000 112000.00 44.206 8.230 52.435 9.10 0.071 0.000 0.136 0.587 401.057 360.000 11.897 58 - 570000 114000.00 35.174 6.654 41.828 8.05 0.071 0.750 0.148 1.008 319.115 360.000 10.973 58 - 580000 116000.00 33.755 10.706 44.461 6.12 0.071 0.857 0.286 0.900 306.245 360.000 6.643 58 - 590000 118000.00 51.395 9.751 61.146 5.63 0.071 0.900 0.332 0.550 466.285 360.000 7.257 58 - 600000 120000.00 33.603 3.596 37.199 4.61 0.000 1.000 0.356 0.735 304.865 360.000 7.397 58 - 610000 122000.00 41.893 11.058 52.951 7.83 0.071 0.500 0.136 0.552 380.075 390.000 11.210 58 - 620000 124000.00 36.980 10.549 47.529 5.69 0.071 0.875 0.250 0.216 335.502 390.000 8.829 58 - 630000 126000.00 40.916 0.924 41.840 7.85 0.143 0.500 0.205 0.366 371.214 390.000 10.156 58 - 640000 128000.00 35.983 12.404 48.387 8.41 0.000 1.000 0.167 0.537 326.458 390.000 12.229 58 - 650000 130000.00 39.650 7.409 47.059 6.02 0.000 1.000 0.221 0.507 359.728 390.000 8.008 58 - 660000 132000.00 37.190 16.871 54.062 6.51 0.071 0.000 0.136 0.533 337.411 390.000 10.138 58 - 670000 134000.00 37.309 27.053 64.362 6.64 0.071 0.000 0.136 0.435 338.487 390.000 9.290 58 - 680000 136000.00 44.164 6.711 50.875 7.71 0.143 0.600 0.209 0.359 400.679 390.000 8.709 58 - 690000 138000.00 42.845 4.608 47.453 6.34 0.071 0.833 0.462 0.455 388.710 390.000 7.764 58 - 700000 140000.00 34.196 6.687 40.883 7.20 0.071 0.800 0.364 1.113 310.243 390.000 9.449 58 - 710000 142000.00 31.642 3.455 35.097 6.73 0.071 0.800 0.418 0.618 287.074 360.000 8.029 58 - 720000 144000.00 47.128 7.669 54.797 7.58 0.000 NaN NaN 0.448 427.569 360.000 11.295 58 - 730000 146000.00 37.243 5.288 42.531 5.90 0.071 0.857 0.292 0.443 337.888 360.000 7.665 58 - 740000 148000.00 36.222 9.747 45.969 5.26 0.071 0.800 0.273 0.632 328.623 360.000 8.307 58 - 750000 150000.00 42.508 8.080 50.589 5.43 0.071 0.750 0.159 0.246 385.658 360.000 8.760 58 - 760000 152000.00 35.822 3.850 39.672 7.31 0.143 0.500 0.182 0.546 324.999 360.000 9.641 58 - 770000 154000.00 30.781 -0.297 30.484 6.30 0.071 0.800 0.218 0.762 279.258 360.000 9.073 58 - 780000 156000.00 44.467 5.186 49.653 5.58 0.000 1.000 0.273 0.597 403.424 360.000 8.079 58 - 790000 158000.00 35.167 -0.606 34.562 4.41 0.000 1.000 0.409 0.460 319.057 360.000 7.195 58 - 800000 160000.00 47.365 13.790 61.155 5.56 0.214 0.727 0.293 0.739 429.724 360.000 7.192 58 - 810000 162000.00 43.790 12.872 56.662 5.14 0.071 0.857 0.338 1.408 397.283 360.000 7.684 58 - 820000 164000.00 35.299 7.806 43.104 5.79 0.071 0.800 0.200 0.358 320.247 360.000 9.223 58 - 830000 166000.00 35.836 -0.878 34.958 3.62 0.214 0.750 0.292 0.231 325.124 360.000 7.099 58 - 840000 168000.00 33.023 -0.382 32.642 3.83 0.214 0.812 0.392 0.382 299.606 360.000 7.290 58 - 850000 170000.00 33.858 12.874 46.732 6.61 0.000 1.000 0.227 0.625 307.178 360.000 7.425 58 - 860000 172000.00 36.099 3.508 39.606 4.79 0.143 0.750 0.205 0.577 327.506 360.000 8.437 58 - 870000 174000.00 26.088 3.233 29.321 5.54 0.143 0.600 0.227 0.156 236.680 360.000 9.301 58 - 880000 176000.00 46.409 0.782 47.191 6.20 0.143 0.500 0.159 0.658 421.051 360.000 9.784 58 - 890000 178000.00 32.459 3.406 35.865 6.77 0.071 0.667 0.182 0.724 294.487 360.000 8.821 58 - 900000 180000.00 38.580 -0.481 38.098 5.54 0.071 0.909 0.269 0.588 350.014 360.000 6.904 58 - 910000 182000.00 40.599 13.070 53.669 5.65 0.143 0.714 0.188 0.674 368.335 360.000 9.276 58 - 920000 184000.00 34.479 -3.527 30.953 3.72 0.214 0.700 0.245 0.986 312.815 360.000 7.644 58 - 930000 186000.00 34.248 11.018 45.266 6.19 0.071 0.500 0.136 0.434 310.715 360.000 8.851 58 - 940000 188000.00 42.422 11.468 53.890 4.20 0.071 0.833 0.439 0.399 384.878 360.000 7.952 58 - 950000 190000.00 43.939 7.437 51.376 7.94 0.071 0.750 0.250 0.747 398.634 360.000 9.820 58 - 960000 192000.00 33.928 -0.418 33.510 3.57 0.286 0.556 0.187 0.570 307.815 360.000 8.109 58 - 970000 194000.00 37.581 9.845 47.425 8.62 0.071 0.000 0.136 0.363 340.950 360.000 11.105 58 - 980000 196000.00 35.058 3.314 38.373 8.25 0.071 0.750 0.148 0.611 318.067 360.000 11.581 58 - 990000 198000.00 38.668 9.790 48.458 7.20 0.071 0.833 0.356 0.256 350.817 360.000 9.059 58 - 1000000 200000.00 35.583 7.026 42.608 3.98 0.214 0.727 0.219 0.717 322.825 360.000 7.527 58