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_GB015.stat;fp=examples%2Funres%2FREMD%2FLangevin%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB015.stat;h=18ecc6d0f20147f68048c50b53ca39e868053dd6;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/Langevin/ff_1l2y/outputs/1L2Y_REMD_GB015.stat b/examples/unres/REMD/Langevin/ff_1l2y/outputs/1L2Y_REMD_GB015.stat new file mode 100644 index 0000000..18ecc6d --- /dev/null +++ b/examples/unres/REMD/Langevin/ff_1l2y/outputs/1L2Y_REMD_GB015.stat @@ -0,0 +1,101 @@ + 0 0.00 41.798 112.326 154.124 12.87 0.000 NaN NaN 4.849 379.213 400.000 15.552 15 + 10000 2000.00 47.167 19.056 66.223 10.27 0.000 NaN NaN 1.443 427.922 400.000 13.817 15 + 20000 4000.00 52.932 14.188 67.120 8.70 0.071 0.000 0.136 1.432 480.224 400.000 10.715 15 + 30000 6000.00 43.970 9.018 52.988 6.63 0.071 0.800 0.282 1.066 398.917 400.000 8.462 15 + 40000 8000.00 41.308 13.710 55.018 5.40 0.071 0.000 0.136 0.802 374.771 400.000 9.490 15 + 50000 10000.00 46.774 18.409 65.183 8.48 0.071 0.000 0.136 0.538 424.360 400.000 11.498 15 + 60000 12000.00 46.520 5.638 52.158 9.60 0.143 0.000 0.136 0.297 422.050 400.000 12.306 15 + 70000 14000.00 46.951 9.080 56.030 9.59 0.071 0.000 0.136 0.375 425.961 400.000 12.785 15 + 80000 16000.00 39.967 4.613 44.580 5.75 0.000 1.000 0.136 0.362 362.605 400.000 9.319 15 + 90000 18000.00 35.355 9.244 44.600 7.02 0.000 1.000 0.170 0.844 320.762 400.000 9.215 15 + 100000 20000.00 41.916 7.958 49.874 8.42 0.000 1.000 0.182 0.497 380.288 400.000 11.554 15 + 110000 22000.00 40.178 12.097 52.276 7.58 0.000 1.000 0.227 0.659 364.519 400.000 10.349 15 + 120000 24000.00 41.243 15.230 56.472 7.34 0.071 0.500 0.136 0.312 374.174 400.000 11.555 15 + 130000 26000.00 37.711 18.212 55.922 6.30 0.071 0.000 0.136 0.210 342.130 400.000 10.094 15 + 140000 28000.00 40.379 11.812 52.191 8.85 0.071 0.667 0.197 0.250 366.336 400.000 10.437 15 + 150000 30000.00 38.772 13.316 52.087 7.37 0.000 1.000 0.212 0.612 351.756 400.000 9.117 15 + 160000 32000.00 45.593 8.125 53.718 6.89 0.071 0.800 0.245 0.965 413.642 400.000 10.582 15 + 170000 34000.00 42.033 6.452 48.485 6.93 0.143 0.333 0.212 0.411 381.344 400.000 11.026 15 + 180000 36000.00 55.594 1.882 57.476 6.16 0.071 0.750 0.330 0.478 504.379 400.000 8.144 15 + 190000 38000.00 49.776 14.483 64.259 5.46 0.071 0.857 0.279 1.031 451.591 400.000 7.919 15 + 200000 40000.00 43.674 -0.238 43.436 6.17 0.071 0.857 0.240 0.649 396.235 400.000 7.707 15 + 210000 42000.00 36.593 4.887 41.479 8.08 0.143 0.600 0.173 1.093 331.989 390.000 9.819 15 + 220000 44000.00 50.281 12.698 62.980 6.35 0.143 0.333 0.152 0.422 456.179 390.000 9.505 15 + 230000 46000.00 36.283 15.026 51.309 7.50 0.000 1.000 0.182 0.606 329.177 390.000 10.669 15 + 240000 48000.00 39.818 3.224 43.042 6.91 0.143 0.600 0.173 0.924 361.247 390.000 9.290 15 + 250000 50000.00 42.666 19.002 61.669 6.86 0.000 1.000 0.182 0.522 387.092 390.000 10.079 15 + 260000 52000.00 40.876 4.614 45.490 5.74 0.071 0.750 0.239 0.138 370.845 390.000 9.061 15 + 270000 54000.00 43.457 7.851 51.309 6.70 0.071 0.875 0.341 0.658 394.268 390.000 7.202 15 + 280000 56000.00 42.986 9.789 52.775 5.89 0.071 0.750 0.318 0.632 389.992 390.000 7.427 15 + 290000 58000.00 40.141 8.732 48.873 6.21 0.000 1.000 0.409 0.574 364.179 390.000 8.811 15 + 300000 60000.00 42.348 4.204 46.552 7.50 0.000 1.000 0.136 0.395 384.202 390.000 9.006 15 + 310000 62000.00 32.512 6.342 38.854 10.11 0.000 NaN NaN 0.292 294.967 380.000 13.156 15 + 320000 64000.00 49.687 12.416 62.103 5.45 0.000 1.000 0.182 0.657 450.787 380.000 10.454 15 + 330000 66000.00 38.794 16.218 55.012 8.65 0.071 0.000 0.136 0.268 351.959 380.000 11.855 15 + 340000 68000.00 56.270 -1.583 54.687 3.96 0.143 0.500 0.216 0.955 510.510 380.000 7.986 15 + 350000 70000.00 42.679 8.929 51.608 5.46 0.071 0.667 0.348 0.388 387.203 380.000 7.893 15 + 360000 72000.00 40.046 11.333 51.379 6.92 0.071 0.800 0.236 0.359 363.321 380.000 8.240 15 + 370000 74000.00 44.169 10.265 54.434 9.10 0.000 1.000 0.182 0.336 400.728 380.000 12.346 15 + 380000 76000.00 40.596 12.964 53.560 7.06 0.000 1.000 0.205 0.586 368.305 380.000 11.081 15 + 390000 78000.00 47.298 7.034 54.332 5.84 0.000 1.000 0.318 0.390 429.113 380.000 8.346 15 + 400000 80000.00 38.886 13.332 52.218 5.60 0.143 0.500 0.159 0.372 352.797 380.000 8.427 15 + 410000 82000.00 43.535 1.239 44.774 5.60 0.000 1.000 0.403 0.340 394.968 370.000 8.071 15 + 420000 84000.00 36.000 2.362 38.363 5.39 0.071 0.750 0.295 0.322 326.611 370.000 8.395 15 + 430000 86000.00 45.568 5.863 51.431 5.07 0.143 0.500 0.398 0.335 413.419 370.000 8.193 15 + 440000 88000.00 49.657 12.092 61.749 7.20 0.071 0.500 0.136 1.009 450.512 370.000 8.426 15 + 450000 90000.00 44.614 7.518 52.132 6.93 0.214 0.727 0.289 0.452 404.758 370.000 7.912 15 + 460000 92000.00 39.874 16.888 56.762 6.52 0.071 0.750 0.375 0.530 361.755 370.000 8.767 15 + 470000 94000.00 50.256 -5.876 44.381 5.06 0.143 0.800 0.359 0.765 455.953 370.000 6.688 15 + 480000 96000.00 39.994 -3.114 36.881 4.08 0.143 0.800 0.491 0.442 362.848 370.000 7.431 15 + 490000 98000.00 35.458 -0.545 34.913 3.28 0.143 0.667 0.273 0.394 321.691 370.000 7.540 15 + 500000 100000.00 36.665 2.071 38.735 3.72 0.000 1.000 0.312 0.541 332.640 370.000 7.517 15 + 510000 102000.00 34.131 0.811 34.942 4.48 0.143 0.750 0.398 0.520 309.653 360.000 7.181 15 + 520000 104000.00 36.755 -5.764 30.992 5.17 0.143 0.833 0.379 0.706 333.464 360.000 6.994 15 + 530000 106000.00 53.797 0.459 54.257 5.51 0.000 1.000 0.303 1.239 488.075 360.000 8.093 15 + 540000 108000.00 36.505 2.862 39.367 4.87 0.143 0.667 0.318 0.380 331.190 360.000 7.581 15 + 550000 110000.00 37.220 -0.214 37.007 6.18 0.143 0.778 0.419 0.591 337.684 360.000 8.012 15 + 560000 112000.00 45.403 -3.279 42.124 7.02 0.071 0.750 0.159 0.499 411.920 360.000 10.788 15 + 570000 114000.00 34.611 -7.162 27.449 6.06 0.143 0.667 0.205 1.130 314.005 360.000 9.405 15 + 580000 116000.00 35.274 -7.531 27.743 7.51 0.143 0.667 0.205 0.841 320.024 360.000 9.862 15 + 590000 118000.00 36.968 -0.977 35.991 5.96 0.071 0.909 0.298 0.860 335.393 360.000 7.492 15 + 600000 120000.00 36.860 0.003 36.863 5.36 0.071 0.800 0.355 0.699 334.409 360.000 8.242 15 + 610000 122000.00 33.460 -0.100 33.361 5.60 0.143 0.714 0.201 0.413 303.570 350.000 7.542 15 + 620000 124000.00 41.088 -2.997 38.091 3.29 0.214 0.667 0.399 0.384 372.769 350.000 7.010 15 + 630000 126000.00 36.972 4.933 41.905 4.14 0.071 0.917 0.375 0.354 335.432 350.000 7.469 15 + 640000 128000.00 43.252 -2.188 41.064 4.69 0.214 0.625 0.176 0.241 392.404 350.000 8.761 15 + 650000 130000.00 44.666 -10.966 33.700 4.42 0.143 0.800 0.286 0.976 405.231 350.000 6.660 15 + 660000 132000.00 48.836 -7.437 41.400 4.91 0.357 0.583 0.432 0.464 443.066 350.000 6.747 15 + 670000 134000.00 36.128 -10.893 25.235 4.55 0.143 0.800 0.232 0.471 327.772 350.000 7.618 15 + 680000 136000.00 38.181 -9.460 28.721 4.23 0.214 0.700 0.359 1.160 346.395 350.000 6.963 15 + 690000 138000.00 40.924 -8.757 32.166 4.48 0.143 0.778 0.429 0.620 371.280 350.000 7.416 15 + 700000 140000.00 42.812 14.031 56.844 4.48 0.071 0.667 0.212 0.890 388.416 350.000 8.160 15 + 710000 142000.00 46.355 4.712 51.067 4.46 0.214 0.625 0.420 0.621 420.558 400.000 7.761 15 + 720000 144000.00 38.329 1.406 39.735 5.67 0.000 1.000 0.336 0.147 347.741 400.000 8.357 15 + 730000 146000.00 44.995 6.179 51.174 5.64 0.000 1.000 0.197 0.641 408.218 400.000 9.344 15 + 740000 148000.00 50.482 17.769 68.251 5.44 0.000 1.000 0.379 0.790 457.998 400.000 8.152 15 + 750000 150000.00 39.392 6.684 46.076 5.85 0.000 1.000 0.264 0.902 357.380 400.000 9.669 15 + 760000 152000.00 47.167 14.616 61.783 5.53 0.000 NaN NaN 0.527 427.927 400.000 9.611 15 + 770000 154000.00 39.424 13.553 52.977 5.66 0.000 1.000 0.182 0.262 357.674 400.000 9.849 15 + 780000 156000.00 43.451 -3.862 39.589 6.91 0.143 0.714 0.273 0.229 394.212 400.000 7.862 15 + 790000 158000.00 44.827 5.530 50.357 4.94 0.000 1.000 0.386 0.532 406.694 400.000 7.314 15 + 800000 160000.00 39.082 9.569 48.651 4.73 0.143 0.714 0.442 1.020 354.568 400.000 7.325 15 + 810000 162000.00 41.722 -2.860 38.862 5.80 0.143 0.818 0.227 0.625 378.522 390.000 8.210 15 + 820000 164000.00 42.186 0.611 42.797 4.28 0.000 1.000 0.278 0.962 382.734 390.000 7.598 15 + 830000 166000.00 40.799 -3.468 37.331 4.87 0.143 0.818 0.252 0.610 370.146 390.000 7.475 15 + 840000 168000.00 49.076 4.757 53.833 5.27 0.000 1.000 0.318 0.701 445.247 390.000 7.538 15 + 850000 170000.00 39.648 9.288 48.935 4.19 0.143 0.714 0.201 0.310 359.705 390.000 8.169 15 + 860000 172000.00 46.551 8.694 55.245 6.78 0.214 0.500 0.250 0.591 422.334 390.000 8.319 15 + 870000 174000.00 37.460 16.138 53.598 6.03 0.071 0.000 0.182 0.488 339.854 390.000 11.005 15 + 880000 176000.00 41.387 7.164 48.551 5.59 0.214 0.571 0.162 0.693 375.485 390.000 9.705 15 + 890000 178000.00 40.249 -0.276 39.973 7.06 0.071 0.750 0.205 0.504 365.155 390.000 9.164 15 + 900000 180000.00 45.533 13.152 58.685 6.46 0.071 0.500 0.159 0.446 413.102 390.000 10.519 15 + 910000 182000.00 40.604 10.317 50.921 9.20 0.000 1.000 0.227 0.574 368.377 380.000 11.727 15 + 920000 184000.00 35.305 14.641 49.946 5.85 0.143 0.000 0.159 0.899 320.306 380.000 10.455 15 + 930000 186000.00 41.746 5.240 46.986 5.29 0.143 0.750 0.477 0.744 378.746 380.000 8.652 15 + 940000 188000.00 49.629 6.468 56.097 6.72 0.000 1.000 0.545 0.380 450.257 380.000 8.850 15 + 950000 190000.00 36.160 7.654 43.814 6.47 0.071 0.800 0.291 0.399 328.059 380.000 7.833 15 + 960000 192000.00 49.449 11.639 61.088 6.47 0.143 0.714 0.422 1.057 448.631 380.000 7.220 15 + 970000 194000.00 39.888 12.409 52.297 5.26 0.000 1.000 0.182 0.531 361.882 380.000 8.698 15 + 980000 196000.00 42.992 4.674 47.666 3.82 0.143 0.714 0.234 0.295 390.043 380.000 7.494 15 + 990000 198000.00 40.329 9.248 49.577 5.89 0.071 0.750 0.193 0.431 365.884 380.000 10.000 15 + 1000000 200000.00 42.584 19.648 62.231 9.16 0.143 0.000 0.136 0.949 386.340 380.000 11.436 15