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_GB003.stat;fp=examples%2Funres%2FMREMD%2Fff_gab%2Foutputs%2F1L2Y_MREMD_GB003.stat;h=183ad3652c129007090ff89f6405dddda4fbe8f0;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MREMD/ff_gab/outputs/1L2Y_MREMD_GB003.stat b/examples/unres/MREMD/ff_gab/outputs/1L2Y_MREMD_GB003.stat new file mode 100644 index 0000000..183ad36 --- /dev/null +++ b/examples/unres/MREMD/ff_gab/outputs/1L2Y_MREMD_GB003.stat @@ -0,0 +1,101 @@ + 0 0.00 24.564 22.638 47.202 12.87 0.000 NaN NaN 0.959 222.858 260.000 15.552 3 + 10000 2000.00 29.865 -47.123 -17.258 4.90 0.143 0.750 0.364 0.729 270.950 260.000 7.845 3 + 20000 4000.00 25.916 -31.908 -5.992 4.68 0.071 0.889 0.409 2.519 235.121 260.000 7.066 3 + 30000 6000.00 20.751 -42.878 -22.128 3.66 0.214 0.727 0.376 1.442 188.260 260.000 6.996 3 + 40000 8000.00 25.282 -30.527 -5.245 3.57 0.143 0.750 0.381 2.021 229.368 260.000 7.637 3 + 50000 10000.00 28.808 -39.954 -11.147 4.78 0.214 0.700 0.459 1.556 261.360 260.000 6.964 3 + 60000 12000.00 26.335 -37.661 -11.326 5.01 0.071 0.900 0.405 1.890 238.927 260.000 7.048 3 + 70000 14000.00 29.987 -48.095 -18.108 3.17 0.357 0.688 0.324 1.194 272.054 260.000 6.592 3 + 80000 16000.00 29.528 -43.770 -14.243 2.82 0.357 0.615 0.388 2.231 267.889 260.000 6.843 3 + 90000 18000.00 17.389 -51.364 -33.975 3.02 0.429 0.667 0.384 0.858 157.764 260.000 6.609 3 + 100000 20000.00 22.793 -40.585 -17.792 3.65 0.357 0.643 0.416 2.753 206.791 260.000 6.721 3 + 110000 22000.00 24.836 -43.188 -18.352 2.79 0.286 0.500 0.267 1.150 225.329 270.000 7.039 3 + 120000 24000.00 23.194 -42.600 -19.406 2.90 0.286 0.556 0.258 1.570 210.425 270.000 7.406 3 + 130000 26000.00 29.077 -49.281 -20.204 3.45 0.286 0.667 0.455 1.179 263.801 270.000 6.338 3 + 140000 28000.00 28.581 -54.836 -26.256 3.27 0.429 0.571 0.451 1.391 259.299 270.000 6.483 3 + 150000 30000.00 25.579 -47.003 -21.424 3.10 0.286 0.765 0.374 1.824 232.066 270.000 6.807 3 + 160000 32000.00 23.688 -54.364 -30.676 3.26 0.571 0.529 0.318 2.084 214.914 270.000 6.447 3 + 170000 34000.00 26.555 -46.318 -19.762 2.84 0.500 0.300 0.291 2.383 240.925 270.000 6.607 3 + 180000 36000.00 28.497 -45.916 -17.419 3.32 0.286 0.714 0.273 1.142 258.544 270.000 6.885 3 + 190000 38000.00 25.061 -56.160 -31.099 3.34 0.500 0.562 0.341 0.901 227.367 270.000 6.726 3 + 200000 40000.00 30.441 -54.539 -24.098 2.55 0.429 0.684 0.297 1.399 276.176 270.000 6.622 3 + 210000 42000.00 22.256 -41.717 -19.461 3.06 0.571 0.556 0.205 1.562 201.919 260.000 6.867 3 + 220000 44000.00 25.956 -49.682 -23.725 3.15 0.357 0.688 0.278 2.128 235.491 260.000 6.909 3 + 230000 46000.00 23.603 -52.615 -29.013 2.46 0.571 0.500 0.276 2.023 214.135 260.000 6.932 3 + 240000 48000.00 30.411 -59.674 -29.263 2.33 0.500 0.611 0.293 0.732 275.905 260.000 6.492 3 + 250000 50000.00 29.662 -47.755 -18.093 2.68 0.500 0.500 0.266 1.820 269.107 260.000 6.966 3 + 260000 52000.00 29.545 -54.498 -24.953 2.16 0.571 0.500 0.270 1.435 268.051 260.000 6.477 3 + 270000 54000.00 25.458 -52.849 -27.391 2.11 0.286 0.778 0.356 2.358 230.968 260.000 6.600 3 + 280000 56000.00 27.499 -49.700 -22.201 2.88 0.500 0.500 0.308 1.682 249.487 260.000 6.359 3 + 290000 58000.00 24.528 -52.222 -27.694 3.50 0.286 0.667 0.239 1.228 222.527 260.000 6.564 3 + 300000 60000.00 28.891 -46.747 -17.856 2.22 0.500 0.588 0.217 1.940 262.112 260.000 6.858 3 + 310000 62000.00 23.987 -44.508 -20.520 2.36 0.357 0.545 0.360 2.164 217.627 270.000 6.592 3 + 320000 64000.00 27.309 -56.013 -28.704 2.77 0.286 0.750 0.318 1.054 247.758 270.000 6.596 3 + 330000 66000.00 25.352 -50.948 -25.596 2.43 0.286 0.692 0.297 1.386 230.008 270.000 6.412 3 + 340000 68000.00 28.279 -52.442 -24.164 2.96 0.357 0.688 0.247 1.362 256.558 270.000 6.719 3 + 350000 70000.00 25.276 -56.372 -31.095 2.40 0.429 0.667 0.273 1.124 229.319 270.000 6.402 3 + 360000 72000.00 28.285 -52.517 -24.232 2.62 0.571 0.600 0.270 0.913 256.615 270.000 6.586 3 + 370000 74000.00 25.651 -63.654 -38.003 2.56 0.714 0.524 0.299 1.186 232.722 270.000 6.502 3 + 380000 76000.00 29.432 -56.659 -27.227 3.26 0.286 0.765 0.318 0.925 267.020 270.000 6.361 3 + 390000 78000.00 31.540 -50.368 -18.828 2.75 0.357 0.737 0.344 1.074 286.149 270.000 6.370 3 + 400000 80000.00 22.321 -35.193 -12.873 2.07 0.357 0.615 0.339 0.851 202.504 270.000 6.582 3 + 410000 82000.00 24.079 -43.524 -19.444 2.93 0.357 0.643 0.334 1.968 218.461 270.000 6.596 3 + 420000 84000.00 22.115 -60.382 -38.267 2.83 0.429 0.714 0.385 2.259 200.634 270.000 6.392 3 + 430000 86000.00 27.810 -46.813 -19.003 2.35 0.500 0.562 0.307 2.544 252.310 270.000 6.645 3 + 440000 88000.00 29.554 -44.112 -14.558 2.57 0.214 0.786 0.321 1.751 268.127 270.000 6.542 3 + 450000 90000.00 24.912 -42.282 -17.371 3.56 0.286 0.556 0.182 1.643 226.011 270.000 7.577 3 + 460000 92000.00 21.356 -46.094 -24.738 2.56 0.357 0.375 0.188 1.457 193.754 270.000 7.294 3 + 470000 94000.00 33.156 -46.356 -13.199 2.20 0.286 0.714 0.201 2.495 300.810 270.000 6.913 3 + 480000 96000.00 21.412 -46.922 -25.511 6.87 0.143 0.800 0.236 1.289 194.257 270.000 6.801 3 + 490000 98000.00 22.126 -45.333 -23.207 4.49 0.286 0.714 0.321 1.733 200.736 270.000 7.037 3 + 500000 100000.00 24.028 -44.652 -20.624 4.35 0.286 0.692 0.259 1.353 217.993 270.000 7.093 3 + 510000 102000.00 24.533 -40.789 -16.256 1.95 0.286 0.636 0.269 1.443 222.575 270.000 6.642 3 + 520000 104000.00 22.387 -52.822 -30.435 2.31 0.357 0.583 0.258 1.645 203.104 270.000 6.625 3 + 530000 106000.00 22.855 -55.351 -32.496 2.21 0.643 0.471 0.318 1.221 207.354 270.000 6.345 3 + 540000 108000.00 25.874 -59.396 -33.522 2.36 0.357 0.722 0.295 1.561 234.746 270.000 6.501 3 + 550000 110000.00 24.823 -49.829 -25.006 5.19 0.071 0.875 0.205 1.250 225.210 270.000 7.801 3 + 560000 112000.00 30.870 -56.206 -25.336 2.36 0.571 0.556 0.396 3.375 280.068 270.000 6.330 3 + 570000 114000.00 26.947 -54.948 -28.001 2.88 0.286 0.750 0.324 1.749 244.479 270.000 6.480 3 + 580000 116000.00 21.759 -55.404 -33.645 2.89 0.357 0.545 0.302 0.801 197.408 270.000 6.593 3 + 590000 118000.00 29.770 -49.764 -19.995 2.14 0.429 0.538 0.203 1.688 270.086 270.000 6.921 3 + 600000 120000.00 25.190 -43.632 -18.442 2.38 0.214 0.727 0.248 1.636 228.534 270.000 6.897 3 + 610000 122000.00 29.901 -50.272 -20.371 4.52 0.286 0.750 0.224 2.144 271.275 270.000 6.952 3 + 620000 124000.00 22.433 -47.156 -24.723 2.67 0.429 0.538 0.234 1.834 203.520 270.000 6.818 3 + 630000 126000.00 25.746 -56.436 -30.689 2.82 0.357 0.688 0.298 2.528 233.586 270.000 6.378 3 + 640000 128000.00 27.448 -44.858 -17.410 4.20 0.143 0.818 0.236 2.235 249.021 270.000 7.179 3 + 650000 130000.00 23.032 -48.497 -25.465 2.29 0.286 0.600 0.209 2.458 208.957 270.000 6.959 3 + 660000 132000.00 25.065 -51.350 -26.285 2.92 0.286 0.667 0.235 1.992 227.402 270.000 6.948 3 + 670000 134000.00 25.481 -53.816 -28.335 2.77 0.214 0.769 0.266 1.077 231.181 270.000 6.569 3 + 680000 136000.00 27.126 -45.580 -18.454 2.54 0.357 0.688 0.227 2.241 246.104 270.000 6.752 3 + 690000 138000.00 28.805 -49.475 -20.670 1.98 0.214 0.625 0.205 1.335 261.337 270.000 7.205 3 + 700000 140000.00 27.025 -58.825 -31.799 2.14 0.500 0.632 0.325 1.338 245.187 270.000 6.357 3 + 710000 142000.00 16.442 -50.542 -34.100 3.43 0.214 0.667 0.192 1.126 149.170 270.000 7.675 3 + 720000 144000.00 26.508 -54.894 -28.385 1.72 0.429 0.538 0.294 1.016 240.497 270.000 6.559 3 + 730000 146000.00 26.528 -47.946 -21.417 3.25 0.286 0.750 0.307 1.472 240.678 270.000 7.238 3 + 740000 148000.00 27.328 -54.205 -26.877 3.49 0.286 0.765 0.374 1.214 247.934 270.000 7.401 3 + 750000 150000.00 27.372 -46.848 -19.477 2.70 0.429 0.538 0.231 2.101 248.332 270.000 7.292 3 + 760000 152000.00 29.253 -53.787 -24.535 3.06 0.286 0.636 0.306 2.071 265.394 270.000 6.966 3 + 770000 154000.00 28.140 -51.215 -23.074 2.29 0.357 0.545 0.244 1.799 255.303 270.000 6.677 3 + 780000 156000.00 23.833 -58.097 -34.264 3.28 0.429 0.647 0.241 1.657 216.227 270.000 7.448 3 + 790000 158000.00 38.469 -55.318 -16.849 5.84 0.429 0.647 0.342 2.762 349.010 270.000 6.381 3 + 800000 160000.00 26.814 -41.252 -14.438 5.24 0.286 0.692 0.297 1.579 243.269 270.000 6.466 3 + 810000 162000.00 23.904 -46.032 -22.128 4.69 0.214 0.625 0.295 1.724 216.870 270.000 7.003 3 + 820000 164000.00 34.068 -51.434 -17.366 5.14 0.214 0.727 0.298 2.020 309.087 270.000 7.105 3 + 830000 166000.00 27.349 -48.770 -21.421 6.63 0.143 0.818 0.231 1.368 248.125 270.000 7.280 3 + 840000 168000.00 26.514 -37.164 -10.650 1.96 0.429 0.600 0.303 1.857 240.549 270.000 6.947 3 + 850000 170000.00 24.027 -51.804 -27.777 1.87 0.500 0.500 0.269 3.013 217.987 270.000 6.573 3 + 860000 172000.00 29.731 -55.684 -25.953 6.46 0.286 0.733 0.288 1.842 269.738 270.000 6.756 3 + 870000 174000.00 21.571 -52.386 -30.815 5.70 0.286 0.714 0.276 1.173 195.708 270.000 6.818 3 + 880000 176000.00 29.431 -44.626 -15.195 5.22 0.214 0.727 0.207 1.783 267.011 270.000 7.278 3 + 890000 178000.00 29.814 -58.993 -29.180 6.59 0.214 0.750 0.250 1.074 270.486 270.000 6.985 3 + 900000 180000.00 23.064 -44.061 -20.997 6.87 0.357 0.688 0.276 1.396 209.247 270.000 6.570 3 + 910000 182000.00 33.695 -45.454 -11.759 4.86 0.143 0.833 0.288 1.783 305.699 270.000 6.894 3 + 920000 184000.00 22.404 -49.251 -26.847 4.49 0.143 0.800 0.350 2.258 203.258 270.000 6.940 3 + 930000 186000.00 31.180 -43.579 -12.400 5.64 0.143 0.818 0.384 2.010 282.879 270.000 6.536 3 + 940000 188000.00 26.452 -53.167 -26.715 6.69 0.357 0.688 0.259 1.650 239.987 270.000 6.682 3 + 950000 190000.00 18.601 -43.951 -25.351 4.49 0.500 0.500 0.328 1.287 168.755 270.000 7.032 3 + 960000 192000.00 23.634 -46.767 -23.133 6.30 0.143 0.800 0.200 1.040 214.416 270.000 7.158 3 + 970000 194000.00 26.410 -52.442 -26.031 5.16 0.214 0.750 0.318 1.575 239.607 270.000 6.643 3 + 980000 196000.00 23.279 -54.346 -31.067 5.75 0.214 0.769 0.234 0.664 211.203 270.000 7.371 3 + 990000 198000.00 22.575 -49.005 -26.430 3.96 0.214 0.667 0.182 1.449 204.808 270.000 7.832 3 + 1000000 200000.00 28.515 -33.259 -4.744 6.63 0.429 0.500 0.212 2.189 258.701 270.000 6.637 3