X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FREMD%2FLangevin%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB013.stat;fp=examples%2Funres%2FREMD%2FLangevin%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB013.stat;h=2b62a21a8a6992fd6f75ae0ca8e0eb206cba8398;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/Langevin/ff_1l2y/outputs/1L2Y_REMD_GB013.stat b/examples/unres/REMD/Langevin/ff_1l2y/outputs/1L2Y_REMD_GB013.stat new file mode 100644 index 0000000..2b62a21 --- /dev/null +++ b/examples/unres/REMD/Langevin/ff_1l2y/outputs/1L2Y_REMD_GB013.stat @@ -0,0 +1,101 @@ + 0 0.00 37.698 112.708 150.406 12.87 0.000 NaN NaN 4.850 342.015 380.000 15.552 13 + 10000 2000.00 46.667 15.484 62.151 10.06 0.143 0.333 0.152 0.531 423.389 380.000 12.681 13 + 20000 4000.00 42.327 11.718 54.045 7.08 0.143 0.500 0.216 0.384 384.010 380.000 9.035 13 + 30000 6000.00 32.259 2.735 34.994 7.11 0.071 0.857 0.266 0.451 292.668 380.000 8.906 13 + 40000 8000.00 40.309 0.368 40.677 5.91 0.071 0.900 0.268 0.467 365.705 380.000 6.866 13 + 50000 10000.00 31.654 4.971 36.625 7.38 0.143 0.600 0.218 0.627 287.185 380.000 8.236 13 + 60000 12000.00 43.961 9.165 53.126 7.75 0.143 0.000 0.136 0.622 398.836 380.000 10.006 13 + 70000 14000.00 44.100 14.719 58.818 7.43 0.143 0.500 0.159 0.541 400.096 380.000 11.654 13 + 80000 16000.00 53.500 16.573 70.073 7.59 0.000 1.000 0.250 0.305 485.376 380.000 10.891 13 + 90000 18000.00 39.583 12.254 51.837 8.85 0.071 0.000 0.136 1.596 359.116 380.000 12.152 13 + 100000 20000.00 39.254 4.969 44.223 3.92 0.214 0.625 0.244 0.776 356.131 380.000 7.431 13 + 110000 22000.00 49.177 6.322 55.499 5.37 0.000 1.000 0.307 0.276 446.158 370.000 8.384 13 + 120000 24000.00 44.389 14.426 58.815 3.52 0.286 0.429 0.182 0.207 402.724 370.000 7.876 13 + 130000 26000.00 35.425 6.677 42.102 6.59 0.000 1.000 0.364 0.556 321.395 370.000 8.744 13 + 140000 28000.00 34.367 16.121 50.488 6.13 0.286 0.600 0.209 1.473 311.798 370.000 8.973 13 + 150000 30000.00 52.266 0.248 52.515 3.67 0.214 0.500 0.182 0.306 474.187 370.000 7.966 13 + 160000 32000.00 43.547 -6.517 37.030 5.05 0.071 0.889 0.444 0.401 395.082 370.000 6.594 13 + 170000 34000.00 36.204 -2.812 33.393 5.16 0.071 0.750 0.239 0.276 328.462 370.000 7.731 13 + 180000 36000.00 48.719 0.617 49.336 5.34 0.000 1.000 0.318 0.923 442.001 370.000 8.134 13 + 190000 38000.00 40.467 3.879 44.346 6.20 0.071 0.500 0.205 0.659 367.133 370.000 10.161 13 + 200000 40000.00 37.298 10.550 47.848 6.88 0.143 0.600 0.191 0.517 338.389 370.000 9.471 13 + 210000 42000.00 51.313 -9.184 42.129 4.29 0.286 0.667 0.337 0.940 465.535 360.000 7.091 13 + 220000 44000.00 40.855 10.273 51.128 8.02 0.000 1.000 0.136 0.307 370.655 360.000 11.897 13 + 230000 46000.00 43.906 -1.941 41.964 7.03 0.071 0.500 0.205 0.727 398.336 360.000 10.745 13 + 240000 48000.00 47.643 3.372 51.015 4.72 0.143 0.778 0.298 0.914 432.242 360.000 7.608 13 + 250000 50000.00 41.762 -5.481 36.281 5.75 0.214 0.700 0.423 0.370 378.884 360.000 7.473 13 + 260000 52000.00 39.917 -7.368 32.548 5.69 0.286 0.667 0.258 1.198 362.144 360.000 7.354 13 + 270000 54000.00 33.949 -0.759 33.189 5.02 0.071 0.667 0.258 0.173 308.000 360.000 8.427 13 + 280000 56000.00 31.957 -7.843 24.114 5.61 0.071 0.667 0.364 0.308 289.927 360.000 9.552 13 + 290000 58000.00 35.587 2.897 38.485 5.12 0.071 0.833 0.303 0.581 322.866 360.000 7.715 13 + 300000 60000.00 31.084 -3.446 27.638 5.18 0.143 0.667 0.205 0.559 282.014 360.000 7.767 13 + 310000 62000.00 40.646 2.666 43.313 5.27 0.071 0.800 0.309 1.261 368.766 350.000 8.361 13 + 320000 64000.00 34.859 -2.552 32.308 4.43 0.071 0.750 0.580 0.860 316.261 350.000 8.151 13 + 330000 66000.00 36.845 1.927 38.772 6.53 0.143 0.667 0.205 0.294 334.277 350.000 9.306 13 + 340000 68000.00 47.868 3.802 51.670 6.03 0.071 0.900 0.227 0.586 434.287 350.000 9.020 13 + 350000 70000.00 49.827 2.655 52.482 5.69 0.143 0.714 0.279 0.218 452.059 350.000 9.339 13 + 360000 72000.00 40.530 -2.316 38.214 4.26 0.214 0.727 0.260 0.935 367.708 350.000 7.887 13 + 370000 74000.00 34.910 -6.170 28.740 5.34 0.286 0.636 0.331 1.141 316.722 350.000 6.933 13 + 380000 76000.00 34.062 -3.707 30.355 4.60 0.286 0.636 0.293 1.006 309.028 350.000 6.943 13 + 390000 78000.00 41.981 -5.186 36.795 2.77 0.357 0.500 0.300 0.769 380.871 350.000 6.814 13 + 400000 80000.00 45.424 -11.997 33.426 3.52 0.214 0.500 0.273 0.459 412.106 350.000 7.826 13 + 410000 82000.00 34.714 -10.047 24.668 3.94 0.429 0.538 0.262 0.459 314.945 340.000 6.947 13 + 420000 84000.00 38.619 -8.380 30.239 3.23 0.286 0.429 0.188 1.006 350.368 340.000 7.696 13 + 430000 86000.00 54.225 -14.825 39.400 4.53 0.143 0.818 0.186 0.810 491.954 340.000 6.949 13 + 440000 88000.00 32.639 -6.932 25.707 5.02 0.214 0.700 0.273 0.815 296.118 340.000 7.096 13 + 450000 90000.00 37.295 0.071 37.367 6.70 0.429 0.571 0.266 0.431 338.363 340.000 7.212 13 + 460000 92000.00 32.693 -8.262 24.431 4.60 0.214 0.571 0.195 0.492 296.611 340.000 7.586 13 + 470000 94000.00 45.148 2.927 48.075 7.50 0.000 1.000 0.170 0.390 409.604 340.000 9.156 13 + 480000 96000.00 38.438 -7.659 30.778 5.69 0.143 0.714 0.182 0.550 348.726 340.000 8.309 13 + 490000 98000.00 40.113 -6.172 33.941 5.48 0.286 0.667 0.197 0.518 363.928 340.000 7.715 13 + 500000 100000.00 41.920 -6.687 35.233 4.48 0.214 0.727 0.264 0.591 380.319 340.000 7.428 13 + 510000 102000.00 36.856 -2.698 34.159 6.72 0.143 0.818 0.401 0.810 334.380 350.000 8.172 13 + 520000 104000.00 45.350 -7.335 38.015 6.16 0.071 0.889 0.242 1.064 411.438 350.000 8.244 13 + 530000 106000.00 30.847 -7.139 23.707 4.77 0.214 0.700 0.314 1.079 279.856 350.000 7.602 13 + 540000 108000.00 40.703 -7.321 33.382 5.96 0.071 0.917 0.311 0.267 369.280 350.000 6.969 13 + 550000 110000.00 39.412 -9.179 30.233 4.09 0.000 1.000 0.331 0.525 357.566 350.000 6.787 13 + 560000 112000.00 38.928 -12.994 25.934 3.36 0.286 0.556 0.268 0.716 353.171 350.000 7.276 13 + 570000 114000.00 42.833 -4.718 38.115 4.34 0.143 0.778 0.278 0.860 388.607 350.000 7.416 13 + 580000 116000.00 46.896 0.739 47.635 3.35 0.214 0.727 0.417 0.365 425.467 350.000 7.607 13 + 590000 118000.00 39.864 -13.328 26.536 4.34 0.214 0.700 0.186 0.933 361.668 350.000 7.461 13 + 600000 120000.00 36.435 -8.520 27.915 5.87 0.071 0.800 0.200 0.210 330.560 350.000 7.645 13 + 610000 122000.00 36.599 -1.020 35.579 3.97 0.214 0.571 0.182 0.892 332.043 340.000 7.747 13 + 620000 124000.00 40.326 -8.881 31.445 4.54 0.071 0.875 0.261 0.290 365.856 340.000 7.175 13 + 630000 126000.00 35.549 -5.535 30.014 3.65 0.143 0.600 0.245 1.050 322.516 340.000 7.735 13 + 640000 128000.00 30.779 -0.767 30.013 5.16 0.143 0.750 0.261 0.817 279.246 340.000 7.371 13 + 650000 130000.00 43.995 -11.835 32.159 4.48 0.143 0.714 0.253 0.284 399.142 340.000 7.122 13 + 660000 132000.00 39.258 -5.192 34.066 3.98 0.214 0.625 0.290 0.286 356.165 340.000 7.616 13 + 670000 134000.00 46.271 0.185 46.457 4.84 0.071 0.875 0.267 1.579 419.796 340.000 7.940 13 + 680000 136000.00 29.124 -3.314 25.809 4.97 0.143 0.667 0.394 0.371 264.226 340.000 7.833 13 + 690000 138000.00 33.463 -5.221 28.242 4.68 0.071 0.800 0.264 0.296 303.591 340.000 7.530 13 + 700000 140000.00 32.311 -9.973 22.339 4.91 0.143 0.833 0.314 0.355 293.146 340.000 6.496 13 + 710000 142000.00 28.606 -22.784 5.822 4.43 0.286 0.750 0.304 0.252 259.528 330.000 6.685 13 + 720000 144000.00 31.045 -0.786 30.259 4.00 0.286 0.556 0.187 0.485 281.658 330.000 7.250 13 + 730000 146000.00 30.863 -7.029 23.834 3.57 0.214 0.769 0.301 1.136 280.005 330.000 6.867 13 + 740000 148000.00 34.875 -14.219 20.656 3.40 0.214 0.727 0.310 0.585 316.405 330.000 6.771 13 + 750000 150000.00 39.388 -11.888 27.500 3.60 0.214 0.667 0.354 0.467 357.351 330.000 6.490 13 + 760000 152000.00 41.866 -20.739 21.127 2.62 0.357 0.545 0.310 0.573 379.828 330.000 7.284 13 + 770000 154000.00 49.328 -14.987 34.341 5.47 0.214 0.700 0.259 1.260 447.533 330.000 7.051 13 + 780000 156000.00 39.139 -14.746 24.393 4.95 0.071 0.750 0.295 0.937 355.085 330.000 7.049 13 + 790000 158000.00 32.512 -8.156 24.356 5.93 0.071 0.833 0.220 0.533 294.964 330.000 7.898 13 + 800000 160000.00 51.898 -10.966 40.932 6.31 0.071 0.900 0.259 0.280 470.849 330.000 8.403 13 + 810000 162000.00 34.927 -6.511 28.415 7.39 0.000 1.000 0.288 0.731 316.876 340.000 7.385 13 + 820000 164000.00 50.886 -6.996 43.890 6.08 0.143 0.800 0.318 0.372 461.665 340.000 7.635 13 + 830000 166000.00 43.681 10.174 53.855 5.53 0.071 0.500 0.159 0.700 396.297 340.000 8.356 13 + 840000 168000.00 37.054 9.368 46.422 6.00 0.143 0.600 0.200 0.631 336.172 340.000 8.661 13 + 850000 170000.00 36.135 1.691 37.826 4.80 0.214 0.667 0.192 0.877 327.836 340.000 8.333 13 + 860000 172000.00 34.546 -7.415 27.131 5.61 0.143 0.778 0.263 0.498 313.421 340.000 7.451 13 + 870000 174000.00 34.096 -3.468 30.628 5.09 0.214 0.667 0.207 0.739 309.341 340.000 7.647 13 + 880000 176000.00 39.832 -1.447 38.385 3.89 0.000 1.000 0.205 0.577 361.372 340.000 7.600 13 + 890000 178000.00 37.681 -5.700 31.980 3.33 0.214 0.750 0.356 0.431 341.857 340.000 7.324 13 + 900000 180000.00 36.568 -16.587 19.981 6.62 0.214 0.571 0.169 0.448 331.767 340.000 9.284 13 + 910000 182000.00 45.254 -0.965 44.289 7.44 0.286 0.429 0.156 0.693 410.567 330.000 10.980 13 + 920000 184000.00 41.152 -11.631 29.521 5.75 0.286 0.556 0.172 1.022 373.352 330.000 9.062 13 + 930000 186000.00 37.772 -8.646 29.127 4.67 0.214 0.625 0.205 0.337 342.690 330.000 8.013 13 + 940000 188000.00 34.402 -17.645 16.757 3.86 0.214 0.700 0.186 0.424 312.113 330.000 7.667 13 + 950000 190000.00 43.142 -13.719 29.423 5.75 0.286 0.600 0.182 1.282 391.411 330.000 8.055 13 + 960000 192000.00 37.742 -20.553 17.189 4.89 0.214 0.667 0.273 0.310 342.411 330.000 7.323 13 + 970000 194000.00 28.879 -11.319 17.560 6.02 0.214 0.727 0.182 0.782 262.008 330.000 8.291 13 + 980000 196000.00 37.881 -12.448 25.433 5.04 0.214 0.571 0.169 0.463 343.676 330.000 8.631 13 + 990000 198000.00 26.802 -16.652 10.151 3.81 0.214 0.700 0.214 0.404 243.166 330.000 7.731 13 + 1000000 200000.00 36.194 -12.300 23.894 4.66 0.143 0.778 0.470 0.239 328.368 330.000 7.746 13