X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB049.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB049.stat;h=0000000000000000000000000000000000000000;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=c129bdae36028ad95ede93cb51e1ab3ba04c893c;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB049.stat b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB049.stat deleted file mode 100644 index c129bda..0000000 --- a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB049.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 38.183 20.939 59.122 12.87 0.000 NaN NaN 0.931 346.412 370.000 15.552 49 - 10000 2000.00 30.541 -2.654 27.887 5.96 0.000 1.000 0.205 1.809 277.081 370.000 10.417 49 - 20000 4000.00 38.785 -11.264 27.521 4.69 0.071 0.833 0.492 2.791 351.876 370.000 7.822 49 - 30000 6000.00 29.529 -6.511 23.018 8.01 0.071 0.667 0.197 2.278 267.902 370.000 10.913 49 - 40000 8000.00 27.720 -5.243 22.477 8.76 0.143 0.000 0.159 1.535 251.489 370.000 12.451 49 - 50000 10000.00 27.833 2.656 30.488 7.55 0.214 0.667 0.207 2.150 252.513 370.000 9.354 49 - 60000 12000.00 35.302 9.108 44.410 6.81 0.143 0.500 0.205 3.171 320.278 370.000 10.474 49 - 70000 14000.00 37.819 -8.270 29.549 5.79 0.071 0.800 0.500 2.214 343.116 370.000 7.942 49 - 80000 16000.00 41.553 -4.943 36.610 5.95 0.071 0.000 0.136 1.232 376.989 370.000 11.296 49 - 90000 18000.00 42.369 -22.838 19.530 5.24 0.143 0.667 0.424 1.603 384.391 370.000 7.277 49 - 100000 20000.00 46.554 -11.201 35.353 7.11 0.071 0.857 0.201 1.264 422.361 370.000 9.863 49 - 110000 22000.00 41.749 -10.705 31.043 6.28 0.143 0.600 0.509 1.704 378.766 370.000 7.505 49 - 120000 24000.00 34.952 -2.668 32.284 9.32 0.000 1.000 0.182 1.554 317.105 370.000 12.864 49 - 130000 26000.00 36.878 -7.269 29.610 5.73 0.071 0.000 0.182 1.320 334.580 370.000 8.424 49 - 140000 28000.00 37.812 -6.014 31.798 5.61 0.143 0.333 0.167 1.947 343.047 370.000 9.168 49 - 150000 30000.00 44.570 -1.432 43.137 6.68 0.143 0.500 0.170 2.343 404.358 370.000 10.813 49 - 160000 32000.00 37.324 -8.987 28.337 8.89 0.000 1.000 0.182 1.332 338.623 370.000 12.653 49 - 170000 34000.00 31.214 1.082 32.297 4.57 0.000 1.000 0.318 1.786 283.191 370.000 7.638 49 - 180000 36000.00 27.775 -14.142 13.632 4.59 0.000 1.000 0.261 1.506 251.985 370.000 7.909 49 - 190000 38000.00 30.123 -13.637 16.486 8.88 0.000 NaN NaN 2.440 273.293 370.000 12.778 49 - 200000 40000.00 22.591 -2.716 19.874 6.46 0.143 0.750 0.420 2.243 204.953 370.000 8.860 49 - 210000 42000.00 37.621 -3.566 34.055 5.46 0.071 0.833 0.273 1.241 341.318 360.000 8.983 49 - 220000 44000.00 35.824 -10.309 25.515 8.03 0.000 1.000 0.282 2.120 325.011 360.000 9.180 49 - 230000 46000.00 38.386 1.691 40.077 5.59 0.000 1.000 0.273 2.065 348.261 360.000 10.180 49 - 240000 48000.00 35.402 -15.686 19.716 7.42 0.000 1.000 0.318 1.514 321.183 360.000 7.828 49 - 250000 50000.00 35.808 -26.232 9.576 5.08 0.143 0.778 0.515 0.944 324.865 360.000 7.643 49 - 260000 52000.00 32.707 -11.888 20.819 7.56 0.143 0.000 0.159 3.684 296.737 360.000 12.072 49 - 270000 54000.00 30.294 -9.705 20.589 5.96 0.286 0.667 0.383 2.462 274.847 360.000 6.910 49 - 280000 56000.00 26.412 -18.313 8.099 7.84 0.000 1.000 0.212 1.349 239.623 360.000 10.182 49 - 290000 58000.00 32.648 -5.585 27.063 13.96 0.000 NaN NaN 2.539 296.203 360.000 17.405 49 - 300000 60000.00 45.609 -15.067 30.542 6.36 0.071 0.667 0.182 2.776 413.785 360.000 9.572 49 - 310000 62000.00 30.174 -21.197 8.976 5.11 0.214 0.571 0.266 1.127 273.752 350.000 8.362 49 - 320000 64000.00 25.985 -14.794 11.191 4.68 0.286 0.667 0.314 2.311 235.748 350.000 7.949 49 - 330000 66000.00 34.001 -15.066 18.935 4.86 0.214 0.400 0.491 1.713 308.473 350.000 8.090 49 - 340000 68000.00 34.925 -14.777 20.149 3.61 0.214 0.571 0.234 2.589 316.860 350.000 7.655 49 - 350000 70000.00 34.613 -21.671 12.942 6.16 0.143 0.778 0.384 1.389 314.026 350.000 7.078 49 - 360000 72000.00 35.924 -22.694 13.230 5.83 0.143 0.714 0.364 1.227 325.925 350.000 7.433 49 - 370000 74000.00 39.425 -29.962 9.463 5.44 0.000 1.000 0.483 1.859 357.685 350.000 7.103 49 - 380000 76000.00 42.328 -20.227 22.101 8.01 0.143 0.750 0.256 1.268 384.022 350.000 11.188 49 - 390000 78000.00 31.579 -14.442 17.137 8.56 0.071 0.667 0.212 1.434 286.498 350.000 10.900 49 - 400000 80000.00 35.105 -19.944 15.161 6.58 0.143 0.750 0.420 2.594 318.494 350.000 7.440 49 - 410000 82000.00 44.545 -5.024 39.521 4.93 0.000 1.000 0.391 1.434 404.135 340.000 7.401 49 - 420000 84000.00 31.190 -11.220 19.971 6.51 0.214 0.250 0.170 1.706 282.976 340.000 10.904 49 - 430000 86000.00 32.733 -14.193 18.540 5.90 0.214 0.250 0.170 1.358 296.967 340.000 8.181 49 - 440000 88000.00 33.904 -21.528 12.375 3.12 0.286 0.429 0.364 1.774 307.594 340.000 7.132 49 - 450000 90000.00 29.390 -26.493 2.897 4.19 0.071 0.875 0.466 1.469 266.638 340.000 7.685 49 - 460000 92000.00 32.741 -12.686 20.055 7.26 0.214 0.400 0.173 1.176 297.044 340.000 10.018 49 - 470000 94000.00 29.199 -31.850 -2.651 4.20 0.214 0.500 0.220 0.752 264.910 340.000 8.507 49 - 480000 96000.00 25.730 -16.928 8.802 6.11 0.071 0.900 0.473 2.779 233.440 340.000 9.097 49 - 490000 98000.00 32.231 -13.390 18.841 5.87 0.071 0.800 0.336 1.571 292.416 340.000 6.862 49 - 500000 100000.00 34.291 -22.246 12.045 5.07 0.214 0.667 0.434 1.354 311.105 340.000 7.596 49 - 510000 102000.00 39.556 -12.589 26.966 5.59 0.143 0.667 0.371 2.993 358.870 340.000 7.939 49 - 520000 104000.00 33.516 -3.320 30.197 4.49 0.000 1.000 0.568 3.563 304.078 340.000 8.135 49 - 530000 106000.00 24.264 -28.786 -4.522 3.76 0.071 0.857 0.461 1.200 220.139 340.000 7.540 49 - 540000 108000.00 30.689 -22.472 8.217 4.98 0.071 0.667 0.212 2.523 278.426 340.000 8.437 49 - 550000 110000.00 44.322 -18.804 25.518 11.16 0.071 0.000 0.136 1.417 402.113 340.000 14.762 49 - 560000 112000.00 40.624 -16.953 23.672 5.76 0.214 0.667 0.338 2.299 368.564 340.000 7.338 49 - 570000 114000.00 37.790 -13.386 24.404 4.13 0.214 0.571 0.494 1.288 342.847 340.000 7.802 49 - 580000 116000.00 25.365 -19.849 5.516 4.74 0.071 0.900 0.323 1.372 230.126 340.000 6.924 49 - 590000 118000.00 38.380 -14.586 23.795 5.62 0.071 0.800 0.191 2.404 348.205 340.000 9.346 49 - 600000 120000.00 26.754 -25.744 1.010 4.39 0.214 0.500 0.432 1.085 242.722 340.000 8.092 49 - 610000 122000.00 22.819 -33.483 -10.664 6.69 0.286 0.600 0.227 1.212 207.026 330.000 7.372 49 - 620000 124000.00 32.715 -32.320 0.395 7.18 0.214 0.500 0.197 2.572 296.810 330.000 7.442 49 - 630000 126000.00 22.981 -12.862 10.119 7.68 0.286 0.333 0.167 1.647 208.492 330.000 10.270 49 - 640000 128000.00 29.874 -15.419 14.455 11.82 0.143 0.000 0.182 1.556 271.032 330.000 14.351 49 - 650000 130000.00 26.119 -28.613 -2.494 4.85 0.357 0.500 0.268 1.519 236.964 330.000 7.230 49 - 660000 132000.00 35.987 -40.911 -4.924 2.57 0.500 0.533 0.330 1.336 326.494 330.000 6.541 49 - 670000 134000.00 28.236 -29.368 -1.132 4.34 0.357 0.667 0.424 2.240 256.171 330.000 6.670 49 - 680000 136000.00 38.469 -20.961 17.507 3.04 0.214 0.625 0.375 1.740 349.006 330.000 6.855 49 - 690000 138000.00 35.017 -22.445 12.571 7.11 0.143 0.600 0.191 1.992 317.692 330.000 8.500 49 - 700000 140000.00 26.890 -24.875 2.015 4.57 0.000 1.000 0.305 1.481 243.956 330.000 7.341 49 - 710000 142000.00 30.210 -17.149 13.061 4.07 0.214 0.727 0.413 2.426 274.085 330.000 7.874 49 - 720000 144000.00 28.768 -33.970 -5.202 4.50 0.429 0.538 0.301 2.232 260.994 330.000 7.244 49 - 730000 146000.00 32.899 -35.725 -2.826 3.74 0.214 0.769 0.399 1.474 298.477 330.000 7.389 49 - 740000 148000.00 39.983 -23.941 16.042 7.19 0.143 0.714 0.169 1.444 362.744 330.000 8.978 49 - 750000 150000.00 21.973 -30.513 -8.540 4.27 0.214 0.667 0.258 1.314 199.350 330.000 7.374 49 - 760000 152000.00 30.370 -25.104 5.266 3.37 0.357 0.667 0.318 0.949 275.533 330.000 7.136 49 - 770000 154000.00 38.141 -15.157 22.984 7.56 0.071 0.750 0.170 1.614 346.033 330.000 10.029 49 - 780000 156000.00 38.663 -32.051 6.612 3.07 0.214 0.700 0.300 3.825 350.773 330.000 7.319 49 - 790000 158000.00 35.004 -30.185 4.819 4.30 0.143 0.714 0.396 1.554 317.575 330.000 7.666 49 - 800000 160000.00 33.240 -23.450 9.790 5.89 0.286 0.636 0.326 1.684 301.573 330.000 7.142 49 - 810000 162000.00 33.162 -29.107 4.055 7.16 0.286 0.429 0.182 1.605 300.863 320.000 9.455 49 - 820000 164000.00 30.693 -26.379 4.313 3.82 0.071 0.800 0.227 1.242 278.459 320.000 7.651 49 - 830000 166000.00 28.871 -15.955 12.916 6.90 0.214 0.500 0.220 3.642 261.933 320.000 8.234 49 - 840000 168000.00 31.725 -22.523 9.202 4.79 0.071 0.800 0.345 1.712 287.824 320.000 7.887 49 - 850000 170000.00 27.922 -27.285 0.636 3.21 0.357 0.545 0.219 1.365 253.320 320.000 7.374 49 - 860000 172000.00 35.115 -18.506 16.609 2.48 0.286 0.500 0.261 1.171 318.580 320.000 7.331 49 - 870000 174000.00 30.034 -21.305 8.729 3.92 0.071 0.909 0.393 1.144 272.485 320.000 7.130 49 - 880000 176000.00 30.628 -30.437 0.191 4.66 0.286 0.556 0.308 3.002 277.877 320.000 7.175 49 - 890000 178000.00 36.054 -26.123 9.931 7.19 0.000 1.000 0.364 2.018 327.103 320.000 6.776 49 - 900000 180000.00 30.049 -21.216 8.834 4.41 0.143 0.500 0.398 1.321 272.623 320.000 8.036 49 - 910000 182000.00 26.079 -31.260 -5.181 5.51 0.214 0.727 0.339 2.128 236.602 310.000 6.745 49 - 920000 184000.00 26.267 -35.616 -9.349 5.87 0.286 0.692 0.353 3.352 238.309 310.000 6.959 49 - 930000 186000.00 26.268 -26.757 -0.489 4.72 0.357 0.444 0.278 1.978 238.316 310.000 7.252 49 - 940000 188000.00 31.250 -9.972 21.278 5.46 0.214 0.500 0.182 1.542 283.520 310.000 7.968 49 - 950000 190000.00 28.301 -10.132 18.169 6.34 0.143 0.750 0.284 1.638 256.761 310.000 8.548 49 - 960000 192000.00 37.427 -29.851 7.576 6.15 0.143 0.818 0.335 1.240 339.562 310.000 7.941 49 - 970000 194000.00 22.846 -21.243 1.603 5.09 0.071 0.923 0.343 1.310 207.272 310.000 6.820 49 - 980000 196000.00 38.625 -26.520 12.104 5.58 0.214 0.571 0.357 2.366 350.422 310.000 7.337 49 - 990000 198000.00 23.565 -26.145 -2.580 5.56 0.143 0.778 0.303 1.649 213.795 310.000 7.140 49 - 1000000 200000.00 24.200 -26.169 -1.969 5.48 0.214 0.500 0.167 1.270 219.551 310.000 7.120 49