X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMREMD%2Fff_gab%2Foutputs%2F1L2Y_MREMD_GB027.stat;fp=examples%2Funres%2FMREMD%2Fff_gab%2Foutputs%2F1L2Y_MREMD_GB027.stat;h=2643edc2e554efac8f5eddc34fe3961125172edd;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MREMD/ff_gab/outputs/1L2Y_MREMD_GB027.stat b/examples/unres/MREMD/ff_gab/outputs/1L2Y_MREMD_GB027.stat new file mode 100644 index 0000000..2643edc --- /dev/null +++ b/examples/unres/MREMD/ff_gab/outputs/1L2Y_MREMD_GB027.stat @@ -0,0 +1,101 @@ + 0 0.00 41.284 24.549 65.832 12.87 0.000 NaN NaN 0.712 374.547 380.000 15.552 27 + 10000 2000.00 39.893 -5.160 34.733 6.87 0.000 1.000 0.400 1.688 361.930 380.000 7.883 27 + 20000 4000.00 38.118 4.637 42.755 6.93 0.000 1.000 0.182 1.082 345.824 380.000 10.213 27 + 30000 6000.00 41.667 -6.174 35.493 5.56 0.000 NaN NaN 2.121 378.022 380.000 10.905 27 + 40000 8000.00 35.739 -1.670 34.068 6.87 0.000 1.000 0.273 2.316 324.239 380.000 10.802 27 + 50000 10000.00 29.562 5.850 35.412 10.29 0.071 0.500 0.136 1.931 268.200 380.000 13.232 27 + 60000 12000.00 43.744 -6.613 37.131 5.75 0.000 1.000 0.386 2.913 396.867 380.000 9.020 27 + 70000 14000.00 35.671 3.997 39.668 9.33 0.000 1.000 0.386 1.854 323.630 380.000 12.024 27 + 80000 16000.00 32.840 -9.203 23.637 5.49 0.000 1.000 0.182 1.707 297.939 380.000 10.220 27 + 90000 18000.00 30.941 4.227 35.167 8.27 0.000 1.000 0.136 1.506 280.709 380.000 11.175 27 + 100000 20000.00 38.911 -5.011 33.900 8.59 0.000 1.000 0.250 1.127 353.024 380.000 12.012 27 + 110000 22000.00 32.486 -6.509 25.976 4.68 0.143 0.600 0.418 1.747 294.727 380.000 8.432 27 + 120000 24000.00 46.224 -5.105 41.119 8.32 0.000 1.000 0.470 1.157 419.369 380.000 9.196 27 + 130000 26000.00 42.935 3.537 46.472 6.74 0.071 0.500 0.182 1.601 389.528 380.000 10.850 27 + 140000 28000.00 34.952 6.918 41.870 5.79 0.071 0.667 0.227 1.472 317.101 380.000 8.837 27 + 150000 30000.00 40.929 -2.604 38.324 11.37 0.071 0.000 0.136 2.819 371.326 380.000 13.627 27 + 160000 32000.00 33.435 -9.833 23.602 5.35 0.071 0.909 0.467 0.967 303.342 380.000 6.978 27 + 170000 34000.00 31.910 -10.579 21.331 5.58 0.071 0.800 0.464 1.801 289.505 380.000 9.351 27 + 180000 36000.00 44.368 8.062 52.430 9.19 0.000 1.000 0.136 2.708 402.530 380.000 12.485 27 + 190000 38000.00 36.732 14.025 50.757 4.97 0.000 1.000 0.409 2.095 333.256 380.000 10.113 27 + 200000 40000.00 26.860 0.148 27.008 6.15 0.071 0.500 0.386 2.401 243.686 380.000 8.553 27 + 210000 42000.00 45.764 8.565 54.329 7.54 0.000 1.000 0.136 2.314 415.194 380.000 11.861 27 + 220000 44000.00 35.138 -0.145 34.993 7.07 0.000 NaN NaN 1.417 318.794 380.000 11.981 27 + 230000 46000.00 41.458 1.001 42.459 8.40 0.071 0.000 0.136 1.946 376.131 380.000 12.292 27 + 240000 48000.00 42.247 -4.518 37.729 5.23 0.071 0.500 0.409 1.719 383.284 380.000 8.238 27 + 250000 50000.00 31.435 0.047 31.483 7.77 0.214 0.000 0.197 1.222 285.198 380.000 11.826 27 + 260000 52000.00 30.660 -2.552 28.108 9.98 0.000 1.000 0.136 2.748 278.162 380.000 12.535 27 + 270000 54000.00 43.656 -1.555 42.101 5.67 0.143 0.333 0.167 2.878 396.067 380.000 8.792 27 + 280000 56000.00 42.700 -6.252 36.448 7.27 0.214 0.400 0.182 1.878 387.400 380.000 10.239 27 + 290000 58000.00 28.724 0.186 28.909 8.35 0.071 0.500 0.159 1.539 260.596 380.000 11.743 27 + 300000 60000.00 37.744 5.326 43.070 5.48 0.000 1.000 0.409 1.107 342.431 380.000 9.882 27 + 310000 62000.00 30.286 5.532 35.818 9.55 0.071 0.750 0.205 0.777 274.772 370.000 11.707 27 + 320000 64000.00 42.396 -11.602 30.794 5.63 0.071 0.500 0.205 1.900 384.641 370.000 10.146 27 + 330000 66000.00 37.886 -1.040 36.846 8.59 0.143 0.333 0.182 1.900 343.720 370.000 12.262 27 + 340000 68000.00 41.740 -2.413 39.327 5.44 0.000 1.000 0.250 2.405 378.683 370.000 8.595 27 + 350000 70000.00 39.272 4.655 43.927 7.33 0.000 NaN NaN 3.856 356.292 370.000 11.340 27 + 360000 72000.00 40.655 -12.456 28.199 5.11 0.071 0.800 0.364 2.858 368.847 370.000 7.608 27 + 370000 74000.00 32.441 -14.349 18.092 5.86 0.143 0.333 0.288 0.345 294.317 370.000 8.745 27 + 380000 76000.00 43.534 -3.701 39.832 6.96 0.000 NaN NaN 1.595 394.959 370.000 9.113 27 + 390000 78000.00 39.199 -2.025 37.174 6.13 0.071 0.857 0.227 2.252 355.637 370.000 8.801 27 + 400000 80000.00 36.972 3.628 40.600 6.20 0.143 0.600 0.373 2.232 335.433 370.000 8.774 27 + 410000 82000.00 39.055 -10.862 28.193 7.38 0.000 1.000 0.409 2.598 354.329 370.000 9.627 27 + 420000 84000.00 34.476 -15.745 18.731 6.03 0.000 1.000 0.136 2.931 312.781 370.000 10.231 27 + 430000 86000.00 45.901 -8.236 37.665 5.35 0.071 0.750 0.193 2.842 416.433 370.000 9.414 27 + 440000 88000.00 39.442 -9.571 29.870 4.58 0.000 NaN NaN 1.834 357.837 370.000 9.225 27 + 450000 90000.00 35.757 -9.310 26.447 3.41 0.143 0.600 0.336 1.778 324.406 370.000 7.662 27 + 460000 92000.00 34.439 10.831 45.270 4.50 0.071 0.500 0.477 1.891 312.451 370.000 8.898 27 + 470000 94000.00 39.740 2.416 42.156 4.92 0.214 0.400 0.155 1.623 360.537 370.000 9.401 27 + 480000 96000.00 36.803 6.853 43.656 7.61 0.000 1.000 0.273 1.741 333.894 370.000 10.697 27 + 490000 98000.00 37.535 -7.415 30.120 4.61 0.071 0.900 0.323 2.631 340.535 370.000 8.267 27 + 500000 100000.00 36.154 -6.235 29.919 8.32 0.071 0.000 0.182 2.470 328.011 370.000 10.837 27 + 510000 102000.00 43.496 -2.001 41.495 5.95 0.071 0.500 0.159 1.327 394.617 360.000 10.371 27 + 520000 104000.00 47.198 -2.089 45.110 9.49 0.000 NaN NaN 1.995 428.208 360.000 12.714 27 + 530000 106000.00 30.661 -8.198 22.463 4.85 0.071 0.750 0.159 2.230 278.176 360.000 9.639 27 + 540000 108000.00 30.173 13.082 43.255 7.21 0.000 1.000 0.136 2.026 273.741 360.000 11.049 27 + 550000 110000.00 40.163 -6.774 33.389 5.10 0.071 0.875 0.420 2.216 364.378 360.000 6.874 27 + 560000 112000.00 35.510 -10.840 24.670 5.65 0.000 1.000 0.500 1.747 322.161 360.000 8.298 27 + 570000 114000.00 27.564 -12.112 15.452 3.63 0.143 0.714 0.481 4.707 250.071 360.000 7.899 27 + 580000 116000.00 28.140 -1.528 26.612 7.62 0.000 1.000 0.300 1.586 255.300 360.000 7.970 27 + 590000 118000.00 38.129 10.517 48.646 8.57 0.000 1.000 0.273 2.813 345.922 360.000 12.839 27 + 600000 120000.00 33.438 6.034 39.472 8.83 0.071 0.500 0.227 2.299 303.368 360.000 12.374 27 + 610000 122000.00 39.341 -12.484 26.858 6.05 0.071 0.833 0.235 1.962 356.925 400.000 7.397 27 + 620000 124000.00 33.275 0.012 33.287 9.80 0.071 0.000 0.136 1.867 301.884 400.000 13.439 27 + 630000 126000.00 39.991 4.909 44.900 5.15 0.000 NaN NaN 2.230 362.821 400.000 10.092 27 + 640000 128000.00 38.003 5.760 43.763 9.81 0.000 NaN NaN 1.823 344.787 400.000 12.247 27 + 650000 130000.00 34.892 3.121 38.013 9.57 0.071 0.000 0.182 2.149 316.561 400.000 13.732 27 + 660000 132000.00 42.433 13.702 56.135 7.48 0.071 0.000 0.227 1.937 384.975 400.000 10.791 27 + 670000 134000.00 39.588 6.439 46.027 5.51 0.000 NaN NaN 3.027 359.164 400.000 9.351 27 + 680000 136000.00 50.607 11.722 62.329 6.24 0.071 0.000 0.136 3.334 459.132 400.000 9.299 27 + 690000 138000.00 49.001 6.748 55.748 6.43 0.143 0.333 0.152 3.238 444.560 400.000 10.149 27 + 700000 140000.00 36.788 8.611 45.398 5.07 0.000 1.000 0.418 2.326 333.758 400.000 7.579 27 + 710000 142000.00 36.123 4.550 40.673 9.65 0.143 0.500 0.136 2.319 327.723 390.000 13.009 27 + 720000 144000.00 45.423 2.140 47.562 5.58 0.143 0.500 0.364 1.966 412.099 390.000 8.377 27 + 730000 146000.00 41.842 12.259 54.101 7.51 0.000 1.000 0.386 1.029 379.610 390.000 9.381 27 + 740000 148000.00 46.382 4.615 50.998 10.82 0.000 NaN NaN 4.721 420.803 390.000 14.715 27 + 750000 150000.00 51.635 5.868 57.503 8.45 0.071 0.000 0.136 2.034 468.462 390.000 12.663 27 + 760000 152000.00 44.920 1.408 46.328 6.73 0.071 0.500 0.159 2.562 407.540 390.000 11.290 27 + 770000 154000.00 45.739 2.804 48.543 6.20 0.071 0.667 0.242 0.262 414.968 390.000 10.383 27 + 780000 156000.00 36.472 0.527 36.999 5.69 0.071 0.857 0.416 1.661 330.895 390.000 7.882 27 + 790000 158000.00 40.859 5.179 46.038 7.10 0.000 1.000 0.136 0.738 370.697 390.000 10.090 27 + 800000 160000.00 37.016 0.672 37.687 10.69 0.071 0.667 0.152 1.245 335.824 390.000 13.865 27 + 810000 162000.00 38.003 0.794 38.797 7.05 0.071 0.667 0.167 1.536 344.780 390.000 10.287 27 + 820000 164000.00 31.702 3.162 34.863 7.81 0.071 0.667 0.364 3.808 287.612 390.000 9.806 27 + 830000 166000.00 42.600 -7.197 35.403 7.57 0.000 1.000 0.364 3.069 386.492 390.000 8.892 27 + 840000 168000.00 43.918 0.536 44.454 6.91 0.000 1.000 0.205 1.242 398.446 390.000 11.002 27 + 850000 170000.00 40.837 8.104 48.941 7.62 0.071 0.000 0.227 2.500 370.494 390.000 11.211 27 + 860000 172000.00 28.920 0.967 29.887 6.44 0.071 0.000 0.136 2.690 262.377 390.000 9.678 27 + 870000 174000.00 40.487 11.066 51.552 7.18 0.000 NaN NaN 2.086 367.317 390.000 11.457 27 + 880000 176000.00 31.115 8.515 39.630 9.02 0.000 1.000 0.205 1.731 282.290 390.000 12.785 27 + 890000 178000.00 37.380 -1.180 36.200 7.75 0.000 1.000 0.136 3.283 339.131 390.000 11.775 27 + 900000 180000.00 35.460 -12.119 23.341 4.34 0.071 0.500 0.182 1.088 321.715 390.000 8.146 27 + 910000 182000.00 33.849 11.958 45.806 6.25 0.000 1.000 0.420 1.739 307.093 380.000 10.315 27 + 920000 184000.00 42.270 5.136 47.406 9.49 0.071 0.667 0.152 1.022 383.491 380.000 13.817 27 + 930000 186000.00 37.737 6.897 44.635 5.67 0.071 0.750 0.330 1.575 342.373 380.000 9.329 27 + 940000 188000.00 37.534 -6.137 31.397 9.10 0.071 0.000 0.182 1.119 340.532 380.000 12.979 27 + 950000 190000.00 36.740 0.660 37.400 9.08 0.000 NaN NaN 1.845 333.328 380.000 11.813 27 + 960000 192000.00 28.768 -8.617 20.151 5.49 0.000 1.000 0.500 1.668 260.998 380.000 8.827 27 + 970000 194000.00 31.999 4.314 36.313 5.81 0.000 NaN NaN 2.038 290.312 380.000 9.476 27 + 980000 196000.00 30.960 5.818 36.778 7.77 0.143 0.000 0.136 1.606 280.889 380.000 11.419 27 + 990000 198000.00 27.505 -0.688 26.817 5.28 0.071 0.667 0.364 1.976 249.544 380.000 9.858 27 + 1000000 200000.00 47.817 6.425 54.242 5.93 0.000 NaN NaN 3.292 433.821 380.000 9.486 27