X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB015.stat;fp=examples%2Funres%2Fnew%2FREMD%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB015.stat;h=0000000000000000000000000000000000000000;hp=d5615f0ecdc2d12b6a00f46ad1dadb2ba3331db1;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB015.stat b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB015.stat deleted file mode 100644 index d5615f0..0000000 --- a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB015.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 41.798 24.561 66.359 12.87 0.000 NaN NaN 0.715 379.213 400.000 15.552 15 - 10000 2000.00 35.866 -3.743 32.124 10.11 0.000 NaN NaN 1.947 325.397 400.000 13.286 15 - 20000 4000.00 32.306 -1.163 31.143 5.83 0.071 0.800 0.409 1.342 293.097 400.000 7.712 15 - 30000 6000.00 39.670 2.385 42.056 5.98 0.071 0.667 0.258 1.881 359.909 400.000 9.988 15 - 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160000 32000.00 40.212 9.577 49.789 8.28 0.143 0.333 0.212 1.544 364.828 390.000 11.789 15 - 170000 34000.00 44.387 3.195 47.582 5.14 0.143 0.500 0.364 1.456 402.698 390.000 8.595 15 - 180000 36000.00 43.508 -1.134 42.374 6.02 0.071 0.750 0.261 1.536 394.727 390.000 8.827 15 - 190000 38000.00 38.689 -9.510 29.179 6.00 0.143 0.500 0.443 2.101 351.005 390.000 7.660 15 - 200000 40000.00 32.077 9.947 42.024 8.65 0.071 0.500 0.136 1.222 291.019 390.000 12.462 15 - 210000 42000.00 40.981 7.452 48.432 4.84 0.000 1.000 0.303 2.766 371.798 380.000 8.886 15 - 220000 44000.00 32.340 10.633 42.973 6.58 0.000 NaN NaN 1.507 293.409 380.000 11.338 15 - 230000 46000.00 43.980 -6.764 37.216 7.83 0.000 1.000 0.295 2.276 399.009 380.000 11.536 15 - 240000 48000.00 41.935 -11.311 30.624 7.34 0.286 0.636 0.240 2.505 380.460 380.000 7.780 15 - 250000 50000.00 34.963 2.308 37.271 6.35 0.000 1.000 0.273 0.941 317.199 380.000 10.672 15 - 260000 52000.00 41.721 -1.318 40.403 6.58 0.214 0.571 0.208 0.731 378.516 380.000 9.099 15 - 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380000 76000.00 40.491 3.049 43.540 5.61 0.000 1.000 0.455 1.707 367.355 370.000 8.834 15 - 390000 78000.00 31.597 9.872 41.469 7.67 0.143 0.500 0.170 2.713 286.662 370.000 10.479 15 - 400000 80000.00 35.972 -13.850 22.122 4.28 0.286 0.429 0.338 2.188 326.360 370.000 8.740 15 - 410000 82000.00 39.801 8.271 48.072 5.01 0.071 0.800 0.273 1.473 361.093 360.000 7.618 15 - 420000 84000.00 38.812 -4.633 34.179 6.26 0.000 1.000 0.227 2.655 352.124 360.000 8.855 15 - 430000 86000.00 34.307 1.553 35.860 5.94 0.071 0.500 0.205 3.134 311.255 360.000 8.295 15 - 440000 88000.00 37.129 1.983 39.112 4.93 0.143 0.667 0.515 3.324 336.850 360.000 8.476 15 - 450000 90000.00 29.334 3.518 32.852 5.46 0.143 0.500 0.205 1.738 266.136 360.000 9.187 15 - 460000 92000.00 37.604 -7.001 30.603 5.22 0.071 0.750 0.239 1.616 341.162 360.000 7.627 15 - 470000 94000.00 39.029 -10.412 28.618 6.72 0.000 1.000 0.500 1.495 354.094 360.000 9.130 15 - 480000 96000.00 36.375 1.078 37.454 5.89 0.000 NaN NaN 2.058 330.014 360.000 11.289 15 - 490000 98000.00 38.429 -1.228 37.201 10.31 0.071 0.000 0.136 0.983 348.649 360.000 13.280 15 - 500000 100000.00 35.796 -7.447 28.349 5.72 0.214 0.571 0.260 1.208 324.762 360.000 7.823 15 - 510000 102000.00 32.797 -7.747 25.051 5.34 0.071 0.889 0.313 4.206 297.554 350.000 8.344 15 - 520000 104000.00 34.361 2.733 37.094 6.62 0.000 1.000 0.273 1.852 311.739 350.000 9.427 15 - 530000 106000.00 28.226 -11.510 16.716 5.89 0.214 0.571 0.299 1.806 256.079 350.000 8.933 15 - 540000 108000.00 27.209 -9.065 18.144 6.47 0.214 0.500 0.174 2.795 246.855 350.000 9.405 15 - 550000 110000.00 45.497 -8.803 36.694 6.38 0.143 0.500 0.261 2.517 412.768 350.000 7.237 15 - 560000 112000.00 32.076 -4.337 27.738 7.00 0.071 0.800 0.300 1.773 291.009 350.000 10.364 15 - 570000 114000.00 37.776 -5.708 32.068 5.15 0.000 1.000 0.341 1.636 342.720 350.000 9.151 15 - 580000 116000.00 34.633 0.082 34.714 4.73 0.214 0.000 0.485 1.662 314.207 350.000 9.355 15 - 590000 118000.00 37.959 -20.605 17.354 6.18 0.214 0.500 0.258 2.084 344.379 350.000 7.429 15 - 600000 120000.00 35.232 -7.875 27.358 5.42 0.071 0.875 0.330 3.617 319.647 350.000 8.007 15 - 610000 122000.00 35.568 2.984 38.552 12.69 0.000 NaN NaN 1.795 322.689 390.000 15.905 15 - 620000 124000.00 38.621 6.889 45.511 9.08 0.000 NaN NaN 2.010 350.393 390.000 12.648 15 - 630000 126000.00 43.198 12.932 56.130 5.87 0.143 0.500 0.159 1.937 391.916 390.000 8.294 15 - 640000 128000.00 45.962 -5.059 40.902 5.41 0.071 0.800 0.482 1.308 416.987 390.000 7.725 15 - 650000 130000.00 43.146 5.147 48.292 6.15 0.071 0.750 0.534 1.345 391.439 390.000 8.166 15 - 660000 132000.00 28.962 -3.309 25.654 7.18 0.000 NaN NaN 2.746 262.762 390.000 12.312 15 - 670000 134000.00 30.561 -1.187 29.373 6.01 0.071 0.750 0.375 2.286 277.261 390.000 9.541 15 - 680000 136000.00 32.721 1.557 34.278 6.56 0.000 1.000 0.386 3.577 296.864 390.000 8.743 15 - 690000 138000.00 31.531 -5.035 26.496 7.59 0.000 NaN NaN 1.404 286.065 390.000 12.049 15 - 700000 140000.00 37.860 -3.270 34.590 5.79 0.000 1.000 0.391 1.988 343.488 390.000 7.942 15 - 710000 142000.00 34.437 10.799 45.236 8.39 0.071 0.000 0.136 0.664 312.431 380.000 11.457 15 - 720000 144000.00 35.577 6.129 41.707 9.62 0.143 0.333 0.152 1.387 322.774 380.000 12.835 15 - 730000 146000.00 45.196 21.103 66.299 6.41 0.000 1.000 0.273 2.562 410.041 380.000 8.699 15 - 740000 148000.00 39.683 -8.348 31.335 7.45 0.143 0.000 0.159 2.404 360.024 380.000 12.044 15 - 750000 150000.00 44.042 6.069 50.111 5.98 0.214 0.250 0.205 2.021 399.571 380.000 9.162 15 - 760000 152000.00 33.123 3.747 36.870 7.40 0.000 1.000 0.379 2.517 300.512 380.000 8.743 15 - 770000 154000.00 36.622 8.604 45.225 10.53 0.000 NaN NaN 2.949 332.250 380.000 14.076 15 - 780000 156000.00 40.170 -2.921 37.248 5.11 0.286 0.000 0.398 2.860 364.441 380.000 9.067 15 - 790000 158000.00 42.998 -4.539 38.459 9.26 0.071 0.000 0.136 1.786 390.101 380.000 12.981 15 - 800000 160000.00 32.720 -8.580 24.140 12.12 0.000 1.000 0.182 1.503 296.853 380.000 14.933 15 - 810000 162000.00 35.403 -7.212 28.191 9.75 0.000 NaN NaN 1.279 321.192 370.000 14.098 15 - 820000 164000.00 45.574 -0.963 44.611 5.25 0.071 0.750 0.477 1.619 413.475 370.000 8.692 15 - 830000 166000.00 40.076 -0.043 40.032 9.04 0.143 0.000 0.159 2.052 363.586 370.000 12.471 15 - 840000 168000.00 37.656 5.603 43.259 6.00 0.000 NaN NaN 1.959 341.637 370.000 9.772 15 - 850000 170000.00 50.232 -9.675 40.557 7.97 0.143 0.000 0.136 1.089 455.730 370.000 12.815 15 - 860000 172000.00 47.684 -1.875 45.809 6.23 0.071 0.667 0.242 3.958 432.614 370.000 8.805 15 - 870000 174000.00 39.238 1.574 40.811 5.28 0.143 0.500 0.307 1.815 355.984 370.000 9.010 15 - 880000 176000.00 39.353 -2.495 36.858 4.41 0.000 1.000 0.318 1.613 357.035 370.000 8.321 15 - 890000 178000.00 42.658 1.643 44.302 5.31 0.000 NaN NaN 1.766 387.018 370.000 10.108 15 - 900000 180000.00 35.832 -14.266 21.565 8.41 0.000 1.000 0.455 1.955 325.084 370.000 10.779 15 - 910000 182000.00 33.799 -9.718 24.081 4.89 0.000 1.000 0.284 1.177 306.643 360.000 8.325 15 - 920000 184000.00 36.196 -9.107 27.089 5.57 0.071 0.500 0.205 2.632 328.390 360.000 8.382 15 - 930000 186000.00 32.277 -2.722 29.555 7.19 0.143 0.333 0.182 1.546 292.834 360.000 11.330 15 - 940000 188000.00 42.820 -2.726 40.094 7.12 0.000 1.000 0.273 1.863 388.483 360.000 10.486 15 - 950000 190000.00 37.801 -12.506 25.296 6.91 0.071 0.800 0.364 1.766 342.954 360.000 7.767 15 - 960000 192000.00 40.186 9.583 49.769 10.14 0.000 1.000 0.273 2.848 364.587 360.000 12.769 15 - 970000 194000.00 32.581 -11.527 21.054 5.99 0.071 0.800 0.309 1.449 295.592 360.000 9.379 15 - 980000 196000.00 38.315 7.064 45.378 8.00 0.000 NaN NaN 1.563 347.611 360.000 12.913 15 - 990000 198000.00 31.890 -0.934 30.957 5.46 0.143 0.750 0.540 2.512 289.327 360.000 7.380 15 - 1000000 200000.00 38.139 -6.049 32.090 6.53 0.071 0.667 0.242 1.573 346.019 360.000 9.343 15