X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB000.stat;fp=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB000.stat;h=0000000000000000000000000000000000000000;hp=d88693274bd73050ece0e69bb4304b17c04e2a59;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.stat deleted file mode 100644 index d886932..0000000 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB000.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 25.637 656.859 682.496 0.00 1.000 0.000 0.308 8.665 232.592 250.000 7.001 0 - 10000 2000.00 19.440 -59.840 -40.400 2.70 0.500 0.632 0.254 1.454 176.371 250.000 6.700 0 - 20000 4000.00 32.995 -59.955 -26.960 2.73 0.500 0.650 0.316 1.727 299.343 250.000 6.316 0 - 30000 6000.00 26.564 -55.738 -29.174 2.74 0.429 0.667 0.273 1.516 241.002 250.000 6.659 0 - 40000 8000.00 29.437 -57.645 -28.208 2.80 0.429 0.600 0.294 1.137 267.065 250.000 6.967 0 - 50000 10000.00 22.150 -62.224 -40.073 2.77 0.357 0.643 0.318 2.018 200.961 250.000 6.744 0 - 60000 12000.00 25.992 -60.983 -34.991 3.01 0.571 0.579 0.278 1.843 235.817 250.000 6.996 0 - 70000 14000.00 26.919 -59.599 -32.680 2.89 0.286 0.714 0.201 1.972 244.222 250.000 6.907 0 - 80000 16000.00 27.112 -46.517 -19.405 2.74 0.429 0.647 0.294 1.056 245.974 250.000 6.663 0 - 90000 18000.00 21.684 -68.287 -46.603 2.59 0.429 0.667 0.270 0.790 196.730 250.000 6.696 0 - 100000 20000.00 20.912 -64.903 -43.991 2.55 0.286 0.692 0.276 1.056 189.723 250.000 6.569 0 - 110000 22000.00 31.382 -68.911 -37.529 2.56 0.357 0.737 0.316 2.415 284.710 250.000 6.459 0 - 120000 24000.00 28.143 -60.521 -32.377 2.84 0.214 0.769 0.374 2.772 255.332 250.000 6.976 0 - 130000 26000.00 28.471 -50.867 -22.396 2.72 0.286 0.733 0.273 2.120 258.307 250.000 6.660 0 - 140000 28000.00 22.261 -62.535 -40.274 2.63 0.429 0.647 0.249 0.970 201.964 250.000 6.909 0 - 150000 30000.00 31.068 -58.073 -27.004 3.37 0.286 0.714 0.240 1.958 281.868 250.000 6.696 0 - 160000 32000.00 23.887 -62.658 -38.771 2.68 0.500 0.533 0.276 1.438 216.714 250.000 6.857 0 - 170000 34000.00 28.482 -47.754 -19.272 2.13 0.643 0.471 0.278 2.346 258.402 250.000 6.706 0 - 180000 36000.00 20.292 -62.615 -42.322 2.58 0.429 0.647 0.345 1.383 184.102 250.000 6.837 0 - 190000 38000.00 18.744 -61.244 -42.500 2.66 0.429 0.600 0.294 1.688 170.055 250.000 6.859 0 - 200000 40000.00 23.813 -57.964 -34.151 2.49 0.571 0.500 0.301 1.685 216.044 250.000 6.713 0 - 210000 42000.00 24.802 -55.607 -30.805 2.98 0.357 0.667 0.303 3.039 225.015 260.000 6.665 0 - 220000 44000.00 28.424 -53.412 -24.989 2.63 0.357 0.583 0.261 1.933 257.875 260.000 6.610 0 - 230000 46000.00 25.425 -48.571 -23.146 2.78 0.214 0.727 0.227 1.417 230.667 260.000 7.005 0 - 240000 48000.00 15.530 -50.792 -35.262 3.14 0.357 0.667 0.264 1.930 140.899 260.000 6.975 0 - 250000 50000.00 26.932 -54.223 -27.292 2.79 0.500 0.562 0.324 1.236 244.338 260.000 6.645 0 - 260000 52000.00 24.679 -62.594 -37.915 2.90 0.357 0.688 0.273 1.920 223.898 260.000 6.545 0 - 270000 54000.00 28.816 -63.887 -35.071 2.65 0.357 0.667 0.342 0.883 261.431 260.000 6.704 0 - 280000 56000.00 24.744 -58.265 -33.521 2.69 0.357 0.688 0.293 1.682 224.486 260.000 6.596 0 - 290000 58000.00 24.027 -62.218 -38.191 2.84 0.429 0.625 0.284 2.531 217.985 260.000 6.588 0 - 300000 60000.00 24.806 -54.677 -29.871 3.02 0.286 0.714 0.273 2.150 225.051 260.000 6.899 0 - 310000 62000.00 23.237 -59.388 -36.151 2.71 0.500 0.533 0.252 2.661 210.817 250.000 7.063 0 - 320000 64000.00 18.134 -55.770 -37.636 3.15 0.286 0.692 0.245 1.159 164.524 250.000 7.031 0 - 330000 66000.00 23.843 -67.768 -43.925 2.81 0.571 0.556 0.290 1.564 216.314 250.000 6.606 0 - 340000 68000.00 25.785 -63.830 -38.045 2.53 0.429 0.647 0.286 0.905 233.937 250.000 6.436 0 - 350000 70000.00 20.577 -66.196 -45.620 2.83 0.357 0.688 0.287 0.671 186.682 250.000 6.634 0 - 360000 72000.00 22.730 -59.258 -36.527 2.98 0.286 0.778 0.313 2.123 206.221 250.000 6.516 0 - 370000 74000.00 25.812 -65.371 -39.558 3.05 0.357 0.643 0.260 1.230 234.182 250.000 6.966 0 - 380000 76000.00 20.724 -64.931 -44.206 2.76 0.214 0.824 0.273 1.462 188.023 250.000 6.489 0 - 390000 78000.00 20.693 -50.401 -29.708 2.63 0.286 0.714 0.247 1.637 187.738 250.000 6.655 0 - 400000 80000.00 19.695 -59.772 -40.077 2.55 0.500 0.588 0.337 5.011 178.682 250.000 6.765 0 - 410000 82000.00 31.718 -61.434 -29.716 2.57 0.357 0.722 0.258 0.806 287.759 260.000 6.843 0 - 420000 84000.00 27.908 -48.341 -20.433 2.61 0.357 0.667 0.312 2.469 253.196 260.000 7.187 0 - 430000 86000.00 31.342 -54.132 -22.791 2.70 0.214 0.786 0.279 2.222 284.349 260.000 6.668 0 - 440000 88000.00 21.942 -57.930 -35.988 2.69 0.357 0.667 0.285 1.527 199.067 260.000 6.472 0 - 450000 90000.00 26.895 -61.438 -34.542 3.23 0.357 0.667 0.300 2.198 244.007 260.000 6.732 0 - 460000 92000.00 33.124 -56.061 -22.937 2.49 0.357 0.667 0.306 0.845 300.516 260.000 6.538 0 - 470000 94000.00 26.446 -52.041 -25.594 2.78 0.429 0.700 0.311 2.625 239.934 260.000 6.724 0 - 480000 96000.00 22.995 -59.778 -36.783 2.84 0.286 0.778 0.263 1.070 208.621 260.000 6.422 0 - 490000 98000.00 28.820 -58.175 -29.355 2.87 0.357 0.688 0.295 1.031 261.470 260.000 6.626 0 - 500000 100000.00 21.160 -40.660 -19.500 2.95 0.286 0.600 0.273 1.263 191.976 260.000 7.210 0 - 510000 102000.00 24.429 -44.881 -20.451 3.57 0.286 0.733 0.355 1.240 221.634 270.000 7.237 0 - 520000 104000.00 31.077 -44.934 -13.857 3.22 0.214 0.727 0.231 3.409 281.948 270.000 7.558 0 - 530000 106000.00 31.892 -45.326 -13.434 2.56 0.214 0.786 0.325 2.479 289.344 270.000 7.054 0 - 540000 108000.00 33.562 -30.228 3.334 3.11 0.286 0.636 0.351 3.573 304.494 270.000 7.308 0 - 550000 110000.00 29.714 -40.640 -10.926 2.96 0.357 0.583 0.277 1.975 269.583 270.000 6.814 0 - 560000 112000.00 27.776 -46.464 -18.688 3.24 0.357 0.667 0.352 2.016 251.998 270.000 6.829 0 - 570000 114000.00 27.644 -47.823 -20.178 2.57 0.357 0.737 0.364 2.127 250.804 270.000 6.782 0 - 580000 116000.00 25.395 -49.589 -24.194 2.79 0.286 0.750 0.321 1.228 230.400 270.000 6.876 0 - 590000 118000.00 26.691 -49.438 -22.747 2.10 0.357 0.706 0.337 1.329 242.152 270.000 6.529 0 - 600000 120000.00 28.327 -55.462 -27.135 2.77 0.357 0.706 0.313 1.005 257.001 270.000 6.925 0 - 610000 122000.00 27.847 -49.234 -21.387 3.03 0.286 0.692 0.294 2.319 252.642 260.000 6.530 0 - 620000 124000.00 19.511 -50.797 -31.286 3.09 0.429 0.667 0.336 1.626 177.013 260.000 6.548 0 - 630000 126000.00 25.973 -51.778 -25.806 3.23 0.357 0.722 0.265 2.200 235.639 260.000 6.568 0 - 640000 128000.00 25.887 -58.269 -32.382 2.06 0.571 0.636 0.306 1.347 234.857 260.000 6.609 0 - 650000 130000.00 21.363 -55.887 -34.524 2.96 0.357 0.583 0.201 1.024 193.815 260.000 6.785 0 - 660000 132000.00 33.884 -45.919 -12.035 4.07 0.286 0.733 0.194 1.046 307.416 260.000 7.332 0 - 670000 134000.00 23.524 -57.083 -33.558 2.36 0.357 0.667 0.306 1.144 213.424 260.000 6.519 0 - 680000 136000.00 26.367 -57.740 -31.372 2.51 0.286 0.667 0.322 1.246 239.219 260.000 6.809 0 - 690000 138000.00 19.597 -55.669 -36.072 2.71 0.214 0.786 0.295 1.585 177.791 260.000 6.792 0 - 700000 140000.00 29.572 -53.911 -24.339 2.10 0.286 0.667 0.311 1.273 268.294 260.000 6.942 0 - 710000 142000.00 28.767 -52.597 -23.830 2.44 0.357 0.737 0.242 1.072 260.985 260.000 6.866 0 - 720000 144000.00 34.820 -56.789 -21.969 2.51 0.286 0.667 0.284 1.435 315.903 260.000 6.755 0 - 730000 146000.00 26.232 -49.675 -23.443 2.73 0.286 0.556 0.333 1.246 237.987 260.000 7.224 0 - 740000 148000.00 24.472 -54.412 -29.940 2.61 0.500 0.562 0.392 1.898 222.023 260.000 7.122 0 - 750000 150000.00 27.129 -55.520 -28.391 2.46 0.286 0.636 0.322 1.719 246.129 260.000 7.012 0 - 760000 152000.00 22.065 -57.330 -35.265 2.75 0.357 0.545 0.277 1.215 200.182 260.000 7.387 0 - 770000 154000.00 23.076 -40.019 -16.943 2.58 0.286 0.500 0.307 3.232 209.360 260.000 6.984 0 - 780000 156000.00 26.573 -50.956 -24.383 2.64 0.643 0.500 0.303 1.184 241.085 260.000 6.731 0 - 790000 158000.00 24.457 -56.938 -32.481 3.13 0.357 0.643 0.266 1.316 221.886 260.000 6.755 0 - 800000 160000.00 26.564 -56.367 -29.803 2.88 0.357 0.615 0.220 1.709 241.003 260.000 7.004 0 - 810000 162000.00 26.351 -63.868 -37.517 2.73 0.429 0.684 0.285 2.013 239.072 250.000 6.596 0 - 820000 164000.00 22.211 -57.899 -35.688 2.88 0.429 0.684 0.313 1.226 201.511 250.000 6.533 0 - 830000 166000.00 21.249 -63.365 -42.116 2.86 0.500 0.611 0.290 1.547 192.783 250.000 6.448 0 - 840000 168000.00 21.192 -59.317 -38.125 2.79 0.286 0.733 0.300 0.920 192.266 250.000 6.459 0 - 850000 170000.00 29.431 -58.718 -29.287 2.66 0.429 0.714 0.318 2.111 267.012 250.000 6.438 0 - 860000 172000.00 19.548 -58.289 -38.740 2.91 0.143 0.867 0.264 1.494 177.352 250.000 6.763 0 - 870000 174000.00 27.294 -53.284 -25.990 2.89 0.357 0.706 0.342 1.848 247.629 250.000 6.744 0 - 880000 176000.00 24.401 -57.146 -32.744 2.66 0.500 0.588 0.230 1.308 221.380 250.000 6.902 0 - 890000 178000.00 22.615 -57.932 -35.316 2.74 0.429 0.700 0.368 1.581 205.176 250.000 6.330 0 - 900000 180000.00 24.118 -59.417 -35.299 2.61 0.357 0.643 0.253 1.345 218.815 250.000 6.594 0 - 910000 182000.00 17.136 -62.718 -45.582 2.75 0.500 0.611 0.237 0.924 155.467 250.000 6.513 0 - 920000 184000.00 21.696 -57.978 -36.282 2.92 0.357 0.667 0.273 0.820 196.839 250.000 6.798 0 - 930000 186000.00 27.933 -50.211 -22.278 3.78 0.071 0.900 0.227 2.363 253.423 250.000 7.169 0 - 940000 188000.00 23.113 -49.162 -26.049 3.11 0.286 0.692 0.262 1.282 209.695 250.000 6.895 0 - 950000 190000.00 27.120 -66.226 -39.105 3.16 0.500 0.611 0.268 1.209 246.050 250.000 6.845 0 - 960000 192000.00 22.279 -53.012 -30.734 3.08 0.286 0.692 0.297 1.321 202.122 250.000 7.007 0 - 970000 194000.00 29.431 -58.516 -29.085 4.70 0.286 0.765 0.273 1.635 267.017 250.000 6.802 0 - 980000 196000.00 23.465 -60.165 -36.700 4.69 0.357 0.643 0.224 0.789 212.891 250.000 6.787 0 - 990000 198000.00 29.071 -56.115 -27.044 4.49 0.143 0.833 0.303 2.101 263.746 250.000 6.674 0 - 1000000 200000.00 25.540 -52.160 -26.621 5.18 0.429 0.625 0.270 1.840 231.710 250.000 7.086 0