X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FREMD%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_REMD_GB011.stat;fp=examples%2Funres%2FREMD%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_REMD_GB011.stat;h=d3f46d86923a2a3196827db3e676d3bee9f6f366;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/Berendsen/ff_gab/outputs/1L2Y_REMD_GB011.stat b/examples/unres/REMD/Berendsen/ff_gab/outputs/1L2Y_REMD_GB011.stat new file mode 100644 index 0000000..d3f46d8 --- /dev/null +++ b/examples/unres/REMD/Berendsen/ff_gab/outputs/1L2Y_REMD_GB011.stat @@ -0,0 +1,101 @@ + 0 0.00 43.968 24.569 68.538 12.87 0.000 NaN NaN 0.709 398.905 360.000 15.552 11 + 10000 2000.00 35.584 -12.573 23.011 7.23 0.214 0.400 0.155 1.521 322.837 360.000 10.982 11 + 20000 4000.00 37.695 -4.975 32.720 5.84 0.071 0.750 0.307 3.189 341.991 360.000 8.012 11 + 30000 6000.00 34.298 9.855 44.153 4.62 0.000 1.000 0.136 5.556 311.166 360.000 9.055 11 + 40000 8000.00 41.327 -4.471 36.856 5.91 0.071 0.750 0.295 1.240 374.940 360.000 9.541 11 + 50000 10000.00 33.686 -13.036 20.650 7.50 0.071 0.500 0.295 2.332 305.613 360.000 9.093 11 + 60000 12000.00 30.832 -6.806 24.026 6.61 0.214 0.500 0.197 1.576 279.728 360.000 9.152 11 + 70000 14000.00 36.974 -16.304 20.670 4.53 0.071 0.800 0.336 1.660 335.446 360.000 7.535 11 + 80000 16000.00 33.447 3.705 37.153 4.65 0.071 0.667 0.364 0.973 303.451 360.000 9.127 11 + 90000 18000.00 38.659 -14.301 24.359 5.46 0.071 0.750 0.216 0.836 350.739 360.000 8.661 11 + 100000 20000.00 34.982 -7.748 27.234 5.27 0.000 1.000 0.727 2.010 317.376 360.000 9.105 11 + 110000 22000.00 33.288 -14.933 18.355 6.19 0.071 0.875 0.318 1.608 302.010 350.000 9.422 11 + 120000 24000.00 29.726 -12.339 17.387 4.47 0.286 0.333 0.447 2.402 269.693 350.000 7.861 11 + 130000 26000.00 33.299 -1.795 31.504 6.94 0.071 0.800 0.473 2.016 302.103 350.000 8.605 11 + 140000 28000.00 38.257 -4.776 33.481 6.56 0.143 0.500 0.216 1.765 347.085 350.000 11.062 11 + 150000 30000.00 28.885 -0.798 28.087 8.77 0.000 NaN NaN 1.175 262.060 350.000 11.464 11 + 160000 32000.00 33.406 -7.776 25.631 5.79 0.000 1.000 0.432 1.318 303.078 350.000 8.606 11 + 170000 34000.00 34.617 -12.522 22.095 6.45 0.143 0.000 0.159 1.219 314.063 350.000 9.373 11 + 180000 36000.00 30.754 -18.379 12.376 6.13 0.071 0.833 0.212 0.977 279.020 350.000 9.397 11 + 190000 38000.00 35.918 -11.426 24.492 5.59 0.071 0.833 0.348 1.888 325.863 350.000 8.014 11 + 200000 40000.00 25.218 -0.579 24.638 5.86 0.000 1.000 0.527 1.241 228.789 350.000 8.598 11 + 210000 42000.00 32.995 -21.353 11.642 6.12 0.214 0.571 0.266 1.058 299.349 340.000 8.049 11 + 220000 44000.00 33.489 -12.692 20.797 5.07 0.214 0.571 0.253 1.856 303.831 340.000 7.447 11 + 230000 46000.00 37.275 -8.497 28.778 4.57 0.071 0.833 0.447 2.560 338.180 340.000 8.712 11 + 240000 48000.00 36.970 -17.462 19.508 6.96 0.286 0.556 0.207 1.735 335.410 340.000 8.006 11 + 250000 50000.00 35.088 -3.444 31.644 6.56 0.143 0.000 0.159 2.091 318.339 340.000 10.421 11 + 260000 52000.00 37.707 10.852 48.559 8.72 0.071 0.000 0.136 2.058 342.095 340.000 11.122 11 + 270000 54000.00 35.058 -17.596 17.462 6.03 0.214 0.571 0.364 2.700 318.066 340.000 7.480 11 + 280000 56000.00 35.102 -12.476 22.626 4.79 0.071 0.750 0.455 1.239 318.463 340.000 7.893 11 + 290000 58000.00 32.689 -9.121 23.568 6.34 0.071 0.800 0.245 2.702 296.574 340.000 8.175 11 + 300000 60000.00 29.652 -9.803 19.849 5.25 0.214 0.500 0.492 2.616 269.022 340.000 8.347 11 + 310000 62000.00 52.001 -17.582 34.419 5.39 0.071 0.800 0.418 1.159 471.779 350.000 9.303 11 + 320000 64000.00 38.921 -10.094 28.827 7.95 0.143 0.600 0.200 3.510 353.113 350.000 9.762 11 + 330000 66000.00 31.903 2.852 34.754 10.22 0.071 0.000 0.136 1.011 289.437 350.000 13.068 11 + 340000 68000.00 42.295 -3.846 38.449 6.21 0.214 0.571 0.188 2.211 383.723 350.000 9.873 11 + 350000 70000.00 29.252 6.711 35.963 5.62 0.071 0.000 0.136 2.005 265.388 350.000 8.705 11 + 360000 72000.00 35.570 -9.202 26.367 6.09 0.000 1.000 0.250 1.257 322.708 350.000 9.098 11 + 370000 74000.00 39.065 7.412 46.477 6.24 0.071 0.667 0.591 2.183 354.421 350.000 9.974 11 + 380000 76000.00 39.222 -1.492 37.730 6.06 0.000 1.000 0.159 1.507 355.842 350.000 9.631 11 + 390000 78000.00 24.726 6.459 31.185 8.77 0.071 0.500 0.136 2.857 224.325 350.000 12.510 11 + 400000 80000.00 34.310 -5.320 28.990 10.04 0.000 NaN NaN 2.812 311.281 350.000 13.225 11 + 410000 82000.00 33.166 -3.606 29.560 11.41 0.000 NaN NaN 1.872 300.897 340.000 15.008 11 + 420000 84000.00 26.874 -2.182 24.692 6.30 0.000 1.000 0.182 2.727 243.813 340.000 9.947 11 + 430000 86000.00 40.828 -2.423 38.404 5.95 0.000 NaN NaN 1.215 370.408 340.000 8.940 11 + 440000 88000.00 29.008 -13.645 15.363 5.34 0.000 1.000 0.318 1.025 263.173 340.000 7.954 11 + 450000 90000.00 25.726 -13.348 12.378 4.71 0.143 0.000 0.364 2.729 233.401 340.000 8.624 11 + 460000 92000.00 36.201 -8.339 27.862 5.47 0.000 1.000 0.197 2.144 328.434 340.000 8.423 11 + 470000 94000.00 36.322 -3.036 33.286 4.74 0.000 1.000 0.136 2.895 329.531 340.000 9.426 11 + 480000 96000.00 35.693 -16.601 19.092 7.03 0.143 0.778 0.313 1.557 323.824 340.000 6.948 11 + 490000 98000.00 31.102 -26.499 4.603 6.43 0.214 0.625 0.250 1.652 282.171 340.000 7.112 11 + 500000 100000.00 38.495 -5.194 33.301 5.57 0.000 NaN NaN 1.158 349.248 340.000 9.513 11 + 510000 102000.00 42.307 9.865 52.172 8.41 0.143 0.000 0.136 2.113 383.832 400.000 12.589 11 + 520000 104000.00 44.225 -9.117 35.108 8.41 0.071 0.500 0.136 1.756 401.235 400.000 11.335 11 + 530000 106000.00 45.325 9.164 54.489 11.61 0.000 1.000 0.295 2.158 411.211 400.000 14.365 11 + 540000 108000.00 30.400 10.648 41.048 8.03 0.071 0.500 0.182 1.979 275.805 400.000 10.895 11 + 550000 110000.00 40.669 9.257 49.926 9.77 0.143 0.333 0.167 1.378 368.974 400.000 13.074 11 + 560000 112000.00 41.734 0.228 41.962 7.00 0.000 NaN NaN 1.826 378.630 400.000 11.126 11 + 570000 114000.00 37.361 20.704 58.064 10.31 0.071 0.000 0.182 1.400 338.956 400.000 13.904 11 + 580000 116000.00 41.667 -7.570 34.097 7.77 0.143 0.333 0.136 1.106 378.026 400.000 12.053 11 + 590000 118000.00 42.150 0.713 42.863 9.88 0.143 0.000 0.159 1.485 382.403 400.000 12.730 11 + 600000 120000.00 35.175 16.637 51.812 8.22 0.000 1.000 0.227 2.300 319.126 400.000 11.165 11 + 610000 122000.00 39.429 2.534 41.963 9.38 0.071 0.500 0.159 1.602 357.720 400.000 13.183 11 + 620000 124000.00 42.618 -0.149 42.469 7.78 0.143 0.333 0.152 1.446 386.650 400.000 10.478 11 + 630000 126000.00 35.378 -3.130 32.249 9.89 0.000 1.000 0.136 1.966 320.972 400.000 13.320 11 + 640000 128000.00 43.344 9.346 52.690 6.35 0.000 NaN NaN 1.923 393.242 400.000 10.169 11 + 650000 130000.00 45.732 5.135 50.867 9.77 0.000 NaN NaN 1.733 414.901 400.000 12.343 11 + 660000 132000.00 37.826 -3.986 33.840 4.99 0.071 0.750 0.409 1.160 343.176 400.000 8.328 11 + 670000 134000.00 44.542 0.227 44.769 8.21 0.000 1.000 0.136 1.673 404.110 400.000 11.882 11 + 680000 136000.00 40.466 5.973 46.439 7.53 0.000 1.000 0.500 4.180 367.128 400.000 10.236 11 + 690000 138000.00 31.531 19.912 51.443 7.49 0.000 1.000 0.182 3.071 286.064 400.000 11.466 11 + 700000 140000.00 51.194 9.539 60.733 12.23 0.000 NaN NaN 3.010 464.461 400.000 15.436 11 + 710000 142000.00 31.531 4.110 35.641 10.53 0.000 NaN NaN 2.065 286.066 400.000 13.896 11 + 720000 144000.00 41.237 5.221 46.458 8.35 0.000 1.000 0.136 4.112 374.126 400.000 12.066 11 + 730000 146000.00 27.200 1.612 28.812 5.19 0.143 0.333 0.318 1.165 246.770 400.000 9.193 11 + 740000 148000.00 42.726 10.057 52.782 5.74 0.071 0.500 0.500 3.624 387.628 400.000 10.312 11 + 750000 150000.00 39.004 -1.637 37.367 6.94 0.000 1.000 0.545 2.207 353.867 400.000 7.742 11 + 760000 152000.00 30.592 12.059 42.650 10.85 0.000 NaN NaN 2.277 277.543 400.000 14.376 11 + 770000 154000.00 37.514 1.457 38.971 6.26 0.000 1.000 0.182 2.502 340.350 400.000 9.871 11 + 780000 156000.00 33.279 8.930 42.209 7.58 0.071 0.500 0.250 4.928 301.921 400.000 11.087 11 + 790000 158000.00 37.956 10.745 48.701 5.41 0.071 0.500 0.159 2.273 344.355 400.000 9.949 11 + 800000 160000.00 37.794 10.787 48.581 8.96 0.071 0.500 0.182 2.165 342.885 400.000 12.592 11 + 810000 162000.00 40.955 -5.388 35.567 9.88 0.000 NaN NaN 1.412 371.563 400.000 13.755 11 + 820000 164000.00 38.408 4.438 42.846 8.12 0.071 0.667 0.394 1.346 348.459 400.000 10.875 11 + 830000 166000.00 47.266 -12.777 34.489 5.11 0.071 0.833 0.303 1.711 428.825 400.000 8.966 11 + 840000 168000.00 46.058 15.234 61.292 7.41 0.071 0.000 0.136 2.632 417.861 400.000 11.272 11 + 850000 170000.00 32.720 4.724 37.444 7.67 0.000 1.000 0.318 1.402 296.854 400.000 10.312 11 + 860000 172000.00 43.858 4.299 48.157 5.85 0.000 1.000 0.227 3.297 397.900 400.000 9.678 11 + 870000 174000.00 44.391 -5.190 39.201 8.98 0.000 NaN NaN 3.420 402.736 400.000 13.643 11 + 880000 176000.00 43.706 6.524 50.230 5.15 0.000 1.000 0.818 1.681 396.523 400.000 9.789 11 + 890000 178000.00 43.907 5.554 49.461 9.90 0.000 1.000 0.182 1.716 398.345 400.000 12.564 11 + 900000 180000.00 36.765 11.027 47.791 7.91 0.000 1.000 0.288 1.687 333.547 400.000 11.741 11 + 910000 182000.00 40.655 3.324 43.979 5.55 0.071 0.000 0.773 0.916 368.841 390.000 9.863 11 + 920000 184000.00 40.474 -3.526 36.948 5.53 0.000 NaN NaN 1.297 367.203 390.000 9.470 11 + 930000 186000.00 37.403 -7.271 30.133 5.26 0.071 0.750 0.545 2.349 339.343 390.000 9.295 11 + 940000 188000.00 37.357 -0.934 36.423 5.24 0.071 0.500 0.364 1.028 338.923 390.000 9.488 11 + 950000 190000.00 44.137 8.556 52.693 11.01 0.000 NaN NaN 1.850 400.432 390.000 15.087 11 + 960000 192000.00 35.774 -3.923 31.851 8.20 0.000 1.000 0.250 1.259 324.562 390.000 10.095 11 + 970000 194000.00 43.804 -4.050 39.754 6.71 0.000 1.000 0.379 1.860 397.415 390.000 9.311 11 + 980000 196000.00 34.359 4.937 39.296 8.61 0.000 NaN NaN 1.602 311.722 390.000 12.830 11 + 990000 198000.00 29.829 13.702 43.531 5.73 0.000 NaN NaN 1.830 270.627 390.000 10.367 11 + 1000000 200000.00 37.356 -4.593 32.763 8.15 0.000 1.000 0.242 1.638 338.911 390.000 10.119 11