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_GB031.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB031.stat;h=0000000000000000000000000000000000000000;hp=a40bc9bb13a05fc89ff7b9f76879cc98cb650bdf;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB031.stat b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB031.stat deleted file mode 100644 index a40bc9b..0000000 --- a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB031.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 34.575 24.561 59.136 12.87 0.000 NaN NaN 0.715 313.682 400.000 15.552 31 - 10000 2000.00 35.384 7.894 43.278 7.39 0.071 0.500 0.205 3.204 321.023 400.000 11.328 31 - 20000 4000.00 43.009 3.505 46.514 9.56 0.143 0.333 0.182 1.141 390.199 400.000 11.752 31 - 30000 6000.00 36.341 6.335 42.676 7.43 0.000 NaN NaN 2.173 329.700 400.000 10.565 31 - 40000 8000.00 48.669 7.128 55.797 7.16 0.071 0.000 0.136 1.764 441.555 400.000 10.038 31 - 50000 10000.00 45.746 6.559 52.304 7.54 0.143 0.333 0.152 2.395 415.028 400.000 11.819 31 - 60000 12000.00 46.439 16.214 62.653 8.49 0.000 1.000 0.227 1.405 421.319 400.000 10.125 31 - 70000 14000.00 35.681 6.448 42.128 6.66 0.071 0.000 0.182 1.293 323.714 400.000 9.586 31 - 80000 16000.00 41.888 2.153 44.042 11.57 0.000 NaN NaN 3.128 380.033 400.000 14.445 31 - 90000 18000.00 42.363 6.645 49.008 8.39 0.000 NaN NaN 1.529 384.337 400.000 12.756 31 - 100000 20000.00 41.653 15.185 56.838 5.29 0.000 1.000 0.227 1.224 377.901 400.000 9.738 31 - 110000 22000.00 40.375 7.790 48.165 5.61 0.214 0.400 0.336 2.806 366.301 400.000 8.632 31 - 120000 24000.00 44.606 6.872 51.478 10.95 0.071 0.667 0.152 1.629 404.690 400.000 13.602 31 - 130000 26000.00 34.999 -0.790 34.209 6.73 0.071 0.500 0.227 1.929 317.532 400.000 11.545 31 - 140000 28000.00 33.742 3.421 37.163 7.62 0.000 1.000 0.182 1.680 306.122 400.000 10.726 31 - 150000 30000.00 35.232 -5.430 29.802 6.51 0.071 0.000 0.136 1.289 319.645 400.000 10.323 31 - 160000 32000.00 43.511 -8.669 34.842 5.81 0.071 0.000 0.136 2.147 394.753 400.000 10.192 31 - 170000 34000.00 54.105 22.672 76.777 4.92 0.071 0.500 0.136 1.417 490.865 400.000 9.656 31 - 180000 36000.00 33.893 11.483 45.376 8.92 0.071 0.000 0.182 1.130 307.494 400.000 11.709 31 - 190000 38000.00 39.822 1.286 41.108 7.15 0.000 NaN NaN 1.706 361.284 400.000 10.813 31 - 200000 40000.00 36.500 8.478 44.979 5.69 0.000 1.000 0.439 2.461 331.149 400.000 8.791 31 - 210000 42000.00 40.243 -2.478 37.765 5.34 0.143 0.600 0.236 2.354 365.104 380.000 8.393 31 - 220000 44000.00 37.222 11.540 48.761 5.24 0.000 NaN NaN 1.771 337.695 380.000 9.130 31 - 230000 46000.00 38.562 11.620 50.182 5.64 0.071 0.500 0.545 1.854 349.857 380.000 7.482 31 - 240000 48000.00 31.671 1.191 32.862 3.82 0.071 0.667 0.258 2.419 287.331 380.000 8.316 31 - 250000 50000.00 39.516 -9.516 30.000 5.92 0.143 0.000 0.136 1.165 358.507 380.000 10.654 31 - 260000 52000.00 35.103 0.873 35.975 5.84 0.143 0.500 0.500 4.010 318.468 380.000 8.863 31 - 270000 54000.00 38.366 -2.094 36.272 5.19 0.000 1.000 0.295 1.559 348.078 380.000 8.895 31 - 280000 56000.00 43.690 4.216 47.906 9.64 0.143 0.000 0.136 4.044 396.378 380.000 12.719 31 - 290000 58000.00 30.481 6.189 36.671 5.19 0.000 NaN NaN 2.683 276.541 380.000 9.430 31 - 300000 60000.00 41.225 4.379 45.604 6.66 0.000 1.000 0.250 1.593 374.011 380.000 9.662 31 - 310000 62000.00 33.068 9.573 42.641 8.08 0.000 1.000 0.212 2.893 300.010 400.000 11.349 31 - 320000 64000.00 34.863 4.378 39.241 9.25 0.071 0.000 0.136 1.829 316.294 400.000 13.509 31 - 330000 66000.00 46.552 -9.151 37.400 6.01 0.071 0.667 0.500 1.530 422.340 400.000 10.239 31 - 340000 68000.00 28.649 -2.344 26.305 11.03 0.071 0.000 0.136 1.135 259.923 400.000 15.490 31 - 350000 70000.00 54.691 6.419 61.110 10.12 0.071 0.000 0.182 1.829 496.183 400.000 12.826 31 - 360000 72000.00 36.576 3.845 40.421 8.73 0.071 0.500 0.136 3.303 331.836 400.000 12.230 31 - 370000 74000.00 47.936 2.254 50.190 11.78 0.000 1.000 0.136 2.674 434.905 400.000 15.672 31 - 380000 76000.00 34.236 6.791 41.027 8.32 0.071 0.500 0.205 1.649 310.609 400.000 11.847 31 - 390000 78000.00 37.855 -4.381 33.474 10.58 0.071 0.000 0.136 3.305 343.445 400.000 14.242 31 - 400000 80000.00 34.727 2.657 37.384 6.67 0.000 1.000 0.318 1.907 315.060 400.000 10.125 31 - 410000 82000.00 44.804 13.793 58.598 5.42 0.000 1.000 0.295 2.654 406.488 380.000 8.928 31 - 420000 84000.00 44.095 -5.022 39.073 3.90 0.143 0.714 0.331 2.593 400.053 380.000 7.965 31 - 430000 86000.00 43.310 -1.489 41.820 4.34 0.071 0.000 0.136 2.736 392.928 380.000 8.771 31 - 440000 88000.00 37.760 1.847 39.607 8.07 0.000 NaN NaN 1.597 342.579 380.000 12.132 31 - 450000 90000.00 39.320 -20.540 18.780 7.13 0.214 0.571 0.273 1.296 356.728 380.000 7.646 31 - 460000 92000.00 33.439 -4.644 28.795 7.15 0.071 0.500 0.182 1.109 303.377 380.000 11.304 31 - 470000 94000.00 37.403 0.787 38.190 7.38 0.000 1.000 0.227 3.055 339.340 380.000 11.345 31 - 480000 96000.00 38.517 3.807 42.324 9.84 0.000 1.000 0.136 1.392 349.446 380.000 13.229 31 - 490000 98000.00 35.307 -8.744 26.563 9.50 0.071 0.500 0.205 0.927 320.322 380.000 11.763 31 - 500000 100000.00 36.890 6.406 43.296 8.72 0.071 0.667 0.182 3.446 334.685 380.000 12.215 31 - 510000 102000.00 32.008 2.034 34.042 7.15 0.071 0.000 0.136 1.548 290.393 400.000 10.964 31 - 520000 104000.00 26.792 4.578 31.370 9.69 0.000 1.000 0.409 1.542 243.068 400.000 12.136 31 - 530000 106000.00 40.465 2.776 43.241 5.95 0.000 1.000 0.159 1.471 367.119 400.000 9.712 31 - 540000 108000.00 41.089 5.530 46.619 7.69 0.071 0.750 0.239 1.094 372.778 400.000 8.705 31 - 550000 110000.00 37.171 4.602 41.774 5.40 0.000 1.000 0.273 1.595 337.238 400.000 9.097 31 - 560000 112000.00 38.848 24.705 63.553 9.06 0.071 0.000 0.136 3.873 352.445 400.000 11.815 31 - 570000 114000.00 36.366 19.280 55.646 5.55 0.000 NaN NaN 5.689 329.934 400.000 9.710 31 - 580000 116000.00 34.780 -10.586 24.195 5.02 0.143 0.714 0.221 1.734 315.546 400.000 7.536 31 - 590000 118000.00 42.220 -2.308 39.912 10.17 0.000 NaN NaN 2.831 383.042 400.000 13.973 31 - 600000 120000.00 42.099 -4.848 37.251 6.63 0.071 0.500 0.500 1.287 381.943 400.000 7.971 31 - 610000 122000.00 38.597 2.028 40.625 8.73 0.000 1.000 0.273 1.401 350.175 390.000 11.068 31 - 620000 124000.00 45.659 5.027 50.686 11.84 0.000 NaN NaN 2.376 414.246 390.000 16.362 31 - 630000 126000.00 37.655 7.589 45.244 6.53 0.214 0.400 0.155 3.114 341.627 390.000 10.070 31 - 640000 128000.00 33.229 1.550 34.779 9.27 0.000 NaN NaN 0.984 301.472 390.000 12.075 31 - 650000 130000.00 36.699 0.670 37.369 5.91 0.000 NaN NaN 2.239 332.953 390.000 10.271 31 - 660000 132000.00 44.763 -8.981 35.782 9.13 0.000 1.000 0.273 0.956 406.113 390.000 11.977 31 - 670000 134000.00 35.781 13.664 49.445 13.30 0.000 NaN NaN 1.387 324.620 390.000 16.325 31 - 680000 136000.00 40.040 -6.186 33.854 4.92 0.071 0.800 0.409 1.199 363.262 390.000 7.878 31 - 690000 138000.00 36.112 -0.829 35.283 9.50 0.000 NaN NaN 1.897 327.631 390.000 13.435 31 - 700000 140000.00 36.175 9.160 45.335 8.66 0.000 NaN NaN 2.407 328.197 390.000 12.548 31 - 710000 142000.00 38.756 7.735 46.491 6.07 0.071 0.800 0.436 0.833 351.611 380.000 8.514 31 - 720000 144000.00 48.056 -4.518 43.538 7.10 0.071 0.500 0.205 0.710 435.986 380.000 10.711 31 - 730000 146000.00 40.379 -4.539 35.840 4.74 0.071 0.500 0.432 1.603 366.342 380.000 8.991 31 - 740000 148000.00 24.146 3.678 27.824 5.76 0.000 1.000 0.409 1.822 219.061 380.000 9.253 31 - 750000 150000.00 41.727 1.034 42.762 6.42 0.143 0.667 0.212 2.524 378.571 380.000 9.170 31 - 760000 152000.00 39.015 2.610 41.625 7.72 0.000 1.000 0.273 1.678 353.961 380.000 8.514 31 - 770000 154000.00 40.028 0.704 40.732 9.12 0.000 NaN NaN 2.704 363.155 380.000 11.372 31 - 780000 156000.00 36.656 0.119 36.775 5.83 0.000 1.000 0.636 1.581 332.559 380.000 9.546 31 - 790000 158000.00 36.021 2.684 38.705 6.86 0.000 1.000 0.136 1.465 326.799 380.000 10.983 31 - 800000 160000.00 30.756 -4.796 25.960 10.97 0.214 0.250 0.148 2.640 279.030 380.000 13.766 31 - 810000 162000.00 42.369 -0.517 41.851 5.84 0.000 1.000 0.455 1.579 384.390 380.000 9.663 31 - 820000 164000.00 36.616 -7.726 28.890 9.78 0.000 NaN NaN 1.843 332.199 380.000 12.317 31 - 830000 166000.00 48.481 -4.688 43.793 5.26 0.143 0.333 0.439 1.838 439.841 380.000 8.822 31 - 840000 168000.00 38.699 -8.073 30.626 5.63 0.071 0.833 0.470 1.533 351.096 380.000 8.729 31 - 850000 170000.00 37.774 2.187 39.962 11.27 0.000 1.000 0.273 2.297 342.708 380.000 13.975 31 - 860000 172000.00 33.351 9.669 43.020 13.14 0.071 0.000 0.136 1.921 302.578 380.000 16.770 31 - 870000 174000.00 36.948 9.968 46.916 5.78 0.214 0.571 0.214 2.177 335.211 380.000 9.994 31 - 880000 176000.00 39.497 -2.913 36.583 9.16 0.071 0.000 0.182 1.646 358.333 380.000 12.081 31 - 890000 178000.00 49.399 -8.768 40.631 7.49 0.143 0.500 0.159 1.784 448.172 380.000 10.633 31 - 900000 180000.00 36.197 3.848 40.046 6.17 0.071 0.500 0.205 1.147 328.400 380.000 8.908 31 - 910000 182000.00 45.793 -0.530 45.262 10.61 0.000 NaN NaN 1.416 415.453 390.000 13.924 31 - 920000 184000.00 42.719 -6.996 35.724 6.53 0.000 NaN NaN 0.815 387.570 390.000 9.861 31 - 930000 186000.00 42.112 -9.609 32.503 8.36 0.000 1.000 0.227 2.573 382.065 390.000 12.328 31 - 940000 188000.00 43.655 -1.786 41.869 7.14 0.143 0.333 0.182 2.948 396.058 390.000 11.639 31 - 950000 190000.00 32.901 -4.033 28.868 7.02 0.000 NaN NaN 1.476 298.495 390.000 9.288 31 - 960000 192000.00 43.284 -4.467 38.817 9.09 0.000 1.000 0.227 2.276 392.695 390.000 12.457 31 - 970000 194000.00 35.983 7.953 43.935 9.39 0.000 NaN NaN 3.114 326.453 390.000 13.851 31 - 980000 196000.00 33.280 -3.025 30.255 8.92 0.000 NaN NaN 1.024 301.932 390.000 13.254 31 - 990000 198000.00 30.773 4.639 35.412 5.56 0.000 1.000 0.727 1.857 279.192 390.000 8.099 31 - 1000000 200000.00 39.426 -1.955 37.471 6.92 0.000 1.000 0.136 2.441 357.691 390.000 11.735 31