X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB022.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB022.stat;h=0000000000000000000000000000000000000000;hp=ef5ed626cf1e2dcb225b5091439099eaea686a5c;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB022.stat b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB022.stat deleted file mode 100644 index ef5ed62..0000000 --- a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB022.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 34.684 24.569 59.253 12.87 0.000 NaN NaN 0.709 314.670 360.000 15.552 22 - 10000 2000.00 30.318 4.633 34.951 5.49 0.000 1.000 0.227 1.298 275.059 360.000 8.524 22 - 20000 4000.00 33.535 0.013 33.548 8.61 0.000 NaN NaN 1.050 304.244 360.000 12.361 22 - 30000 6000.00 33.066 -13.259 19.808 5.09 0.143 0.750 0.261 1.832 299.996 360.000 7.569 22 - 40000 8000.00 36.542 -13.955 22.586 6.83 0.071 0.857 0.331 2.265 331.525 360.000 8.089 22 - 50000 10000.00 37.397 -7.271 30.125 5.84 0.000 1.000 0.282 2.036 339.282 360.000 8.686 22 - 60000 12000.00 32.631 1.302 33.933 6.76 0.071 0.000 0.136 1.516 296.047 360.000 11.283 22 - 70000 14000.00 39.304 -5.403 33.901 6.39 0.214 0.000 0.197 1.896 356.588 360.000 10.439 22 - 80000 16000.00 27.533 -4.002 23.531 4.76 0.214 0.250 0.182 1.781 249.791 360.000 9.034 22 - 90000 18000.00 29.374 5.776 35.150 7.00 0.071 0.000 0.136 1.651 266.498 360.000 11.832 22 - 100000 20000.00 31.870 -6.728 25.142 5.74 0.071 0.750 0.159 1.553 289.137 360.000 8.043 22 - 110000 22000.00 33.589 -16.966 16.623 7.05 0.143 0.500 0.205 1.280 304.741 350.000 8.406 22 - 120000 24000.00 30.989 -12.911 18.078 4.54 0.000 1.000 0.305 1.561 281.144 350.000 8.580 22 - 130000 26000.00 39.090 3.805 42.895 4.62 0.143 0.333 0.424 2.340 354.645 350.000 8.751 22 - 140000 28000.00 35.526 2.782 38.308 5.32 0.071 0.750 0.307 2.014 322.313 350.000 8.804 22 - 150000 30000.00 38.702 11.046 49.747 9.10 0.000 NaN NaN 1.149 351.123 350.000 13.475 22 - 160000 32000.00 25.519 -10.018 15.501 8.78 0.000 1.000 0.212 1.830 231.522 350.000 11.819 22 - 170000 34000.00 39.286 -15.385 23.901 6.37 0.143 0.500 0.148 2.342 356.424 350.000 8.124 22 - 180000 36000.00 32.319 -3.033 29.286 5.38 0.071 0.750 0.170 1.892 293.216 350.000 8.493 22 - 190000 38000.00 29.488 -9.812 19.676 9.17 0.143 0.000 0.182 1.318 267.530 350.000 12.208 22 - 200000 40000.00 38.340 6.161 44.501 11.30 0.071 0.500 0.136 2.883 347.839 350.000 14.339 22 - 210000 42000.00 36.936 -0.366 36.570 10.69 0.000 NaN NaN 1.755 335.107 390.000 14.090 22 - 220000 44000.00 35.606 2.799 38.405 9.39 0.071 0.750 0.159 1.428 323.035 390.000 11.488 22 - 230000 46000.00 42.220 -2.272 39.948 7.52 0.071 0.750 0.182 1.178 383.043 390.000 10.236 22 - 240000 48000.00 40.341 9.046 49.387 7.05 0.071 0.500 0.159 1.276 365.994 390.000 11.751 22 - 250000 50000.00 36.265 0.751 37.016 5.47 0.000 1.000 0.443 1.337 329.017 390.000 8.751 22 - 260000 52000.00 30.381 7.956 38.337 9.19 0.071 0.667 0.258 2.127 275.628 390.000 11.293 22 - 270000 54000.00 38.085 0.747 38.832 5.94 0.143 0.600 0.173 1.791 345.528 390.000 7.447 22 - 280000 56000.00 32.621 5.173 37.794 7.04 0.071 0.667 0.182 1.453 295.956 390.000 11.093 22 - 290000 58000.00 39.141 0.313 39.454 6.84 0.000 NaN NaN 1.536 355.105 390.000 11.524 22 - 300000 60000.00 36.147 -0.731 35.416 10.18 0.143 0.000 0.159 0.948 327.943 390.000 13.980 22 - 310000 62000.00 35.216 5.184 40.400 3.91 0.143 0.500 0.307 3.259 319.501 380.000 7.842 22 - 320000 64000.00 46.589 4.452 51.041 12.60 0.000 NaN NaN 1.651 422.679 380.000 16.155 22 - 330000 66000.00 42.236 13.558 55.794 9.74 0.000 NaN NaN 3.100 383.186 380.000 13.576 22 - 340000 68000.00 43.551 4.154 47.705 8.43 0.000 1.000 0.182 1.287 395.113 380.000 10.680 22 - 350000 70000.00 38.991 9.224 48.215 11.68 0.071 0.000 0.136 3.017 353.744 380.000 14.386 22 - 360000 72000.00 32.731 -0.727 32.005 6.30 0.000 1.000 0.386 2.891 296.957 380.000 8.584 22 - 370000 74000.00 36.967 -2.289 34.678 5.19 0.071 0.500 0.591 1.593 335.385 380.000 8.472 22 - 380000 76000.00 33.407 -6.392 27.015 6.59 0.143 0.333 0.152 2.457 303.088 380.000 10.352 22 - 390000 78000.00 46.033 -9.143 36.890 8.00 0.000 1.000 0.424 1.572 417.639 380.000 7.266 22 - 400000 80000.00 38.944 3.940 42.884 11.62 0.000 NaN NaN 3.214 353.323 380.000 14.700 22 - 410000 82000.00 36.832 -6.483 30.349 8.26 0.000 NaN NaN 1.955 334.157 380.000 11.668 22 - 420000 84000.00 34.978 -7.364 27.614 4.76 0.286 0.636 0.244 2.516 317.339 380.000 7.550 22 - 430000 86000.00 36.194 10.899 47.093 6.21 0.071 0.500 0.136 1.825 328.367 380.000 10.409 22 - 440000 88000.00 49.980 3.178 53.158 8.67 0.000 1.000 0.273 1.732 453.446 380.000 12.873 22 - 450000 90000.00 32.906 4.398 37.303 5.46 0.000 NaN NaN 2.274 298.538 380.000 9.526 22 - 460000 92000.00 38.334 4.055 42.389 5.58 0.000 1.000 0.424 1.891 347.783 380.000 9.825 22 - 470000 94000.00 29.693 -10.602 19.090 6.24 0.143 0.333 0.273 1.994 269.387 380.000 8.897 22 - 480000 96000.00 31.430 -4.241 27.188 4.71 0.071 0.667 0.348 1.116 285.147 380.000 7.817 22 - 490000 98000.00 41.985 -12.851 29.134 9.53 0.143 0.333 0.167 2.034 380.910 380.000 12.583 22 - 500000 100000.00 38.718 4.334 43.052 5.43 0.143 0.600 0.609 1.644 351.266 380.000 7.335 22 - 510000 102000.00 31.474 -9.763 21.711 5.73 0.071 0.750 0.443 1.522 285.545 370.000 7.610 22 - 520000 104000.00 38.305 13.854 52.159 6.62 0.071 0.667 0.167 1.767 347.524 370.000 9.418 22 - 530000 106000.00 44.710 -8.939 35.772 4.38 0.214 0.400 0.318 1.440 405.636 370.000 8.915 22 - 540000 108000.00 34.332 0.390 34.722 6.43 0.000 1.000 0.250 2.300 311.476 370.000 10.619 22 - 550000 110000.00 39.684 -4.271 35.413 8.40 0.000 NaN NaN 1.312 360.030 370.000 10.181 22 - 560000 112000.00 42.878 -0.269 42.609 6.75 0.000 1.000 0.227 2.504 389.014 370.000 11.014 22 - 570000 114000.00 40.003 -6.049 33.954 8.55 0.071 0.667 0.167 1.469 362.927 370.000 11.652 22 - 580000 116000.00 36.503 -5.010 31.493 5.12 0.000 1.000 0.470 2.101 331.170 370.000 9.235 22 - 590000 118000.00 36.216 -13.146 23.069 6.92 0.143 0.714 0.279 3.897 328.567 370.000 7.602 22 - 600000 120000.00 34.751 -6.417 28.334 5.98 0.071 0.000 0.136 2.899 315.278 370.000 8.055 22 - 610000 122000.00 30.921 1.613 32.534 7.36 0.000 1.000 0.288 1.950 280.530 370.000 9.194 22 - 620000 124000.00 51.176 5.514 56.691 6.98 0.000 1.000 0.227 0.962 464.297 370.000 11.632 22 - 630000 126000.00 32.815 -3.590 29.225 7.26 0.000 1.000 0.159 1.414 297.711 370.000 9.756 22 - 640000 128000.00 45.175 -10.954 34.221 12.30 0.000 1.000 0.136 1.789 409.847 370.000 15.421 22 - 650000 130000.00 44.246 3.372 47.618 5.49 0.000 NaN NaN 1.041 401.418 370.000 10.224 22 - 660000 132000.00 34.038 0.613 34.652 10.08 0.000 1.000 0.182 2.611 308.813 370.000 14.093 22 - 670000 134000.00 39.018 7.262 46.280 9.05 0.000 1.000 0.136 3.382 353.993 370.000 12.555 22 - 680000 136000.00 41.762 8.943 50.705 5.55 0.000 1.000 0.573 2.364 378.884 370.000 9.062 22 - 690000 138000.00 27.757 5.662 33.419 10.03 0.071 0.500 0.159 1.606 251.825 370.000 13.377 22 - 700000 140000.00 35.305 -3.823 31.482 7.46 0.071 0.000 0.182 1.743 320.301 370.000 10.782 22 - 710000 142000.00 30.548 19.561 50.109 9.39 0.000 1.000 0.205 4.433 277.145 370.000 11.595 22 - 720000 144000.00 43.468 -0.927 42.541 9.25 0.071 0.500 0.182 1.731 394.362 370.000 12.132 22 - 730000 146000.00 34.645 4.837 39.481 8.04 0.000 NaN NaN 1.306 314.315 370.000 12.452 22 - 740000 148000.00 35.982 -13.642 22.340 5.14 0.071 0.833 0.402 2.230 326.449 370.000 8.214 22 - 750000 150000.00 33.777 1.173 34.950 9.83 0.000 NaN NaN 2.043 306.440 370.000 13.338 22 - 760000 152000.00 48.251 0.733 48.984 8.51 0.071 0.000 0.136 1.496 437.759 370.000 11.580 22 - 770000 154000.00 32.214 -17.782 14.433 7.01 0.000 1.000 0.364 1.372 292.267 370.000 8.213 22 - 780000 156000.00 42.359 5.534 47.893 8.95 0.000 1.000 0.182 1.334 384.300 370.000 12.872 22 - 790000 158000.00 34.706 -5.759 28.947 7.53 0.000 1.000 0.227 1.757 314.871 370.000 11.002 22 - 800000 160000.00 37.691 0.905 38.596 6.81 0.000 NaN NaN 1.031 341.954 370.000 11.788 22 - 810000 162000.00 35.374 -2.290 33.084 5.35 0.071 0.667 0.318 1.995 320.934 360.000 8.819 22 - 820000 164000.00 30.683 -8.732 21.952 7.28 0.000 1.000 0.455 1.056 278.376 360.000 7.630 22 - 830000 166000.00 35.700 6.630 42.330 11.13 0.000 1.000 0.136 1.332 323.891 360.000 14.981 22 - 840000 168000.00 31.257 -5.172 26.085 7.27 0.071 0.667 0.167 2.916 283.579 360.000 11.058 22 - 850000 170000.00 39.223 4.952 44.175 6.37 0.000 1.000 0.379 1.824 355.849 360.000 7.991 22 - 860000 172000.00 31.762 2.282 34.044 7.62 0.071 0.500 0.182 2.422 288.161 360.000 11.429 22 - 870000 174000.00 39.643 -6.060 33.583 4.71 0.071 0.833 0.167 2.915 359.661 360.000 8.583 22 - 880000 176000.00 34.925 1.041 35.966 7.60 0.071 0.667 0.152 1.642 316.855 360.000 10.404 22 - 890000 178000.00 36.120 -16.867 19.254 4.28 0.143 0.714 0.305 1.480 327.702 360.000 7.999 22 - 900000 180000.00 33.498 -14.387 19.111 5.36 0.214 0.769 0.409 2.459 303.910 360.000 7.066 22 - 910000 182000.00 40.178 -18.313 21.866 5.90 0.143 0.600 0.309 1.979 364.519 350.000 7.606 22 - 920000 184000.00 43.963 0.829 44.793 6.45 0.143 0.600 0.318 2.010 398.858 350.000 8.148 22 - 930000 186000.00 34.324 0.558 34.882 4.66 0.000 1.000 0.355 1.884 311.401 350.000 9.071 22 - 940000 188000.00 30.542 -0.866 29.677 5.17 0.143 0.778 0.419 1.216 277.095 350.000 7.715 22 - 950000 190000.00 38.336 -12.879 25.457 6.06 0.000 NaN NaN 2.333 347.802 350.000 10.524 22 - 960000 192000.00 23.341 -0.206 23.134 9.71 0.000 NaN NaN 2.506 211.759 350.000 14.106 22 - 970000 194000.00 36.456 -4.385 32.071 7.88 0.000 NaN NaN 1.502 330.752 350.000 11.257 22 - 980000 196000.00 28.532 -16.578 11.954 5.04 0.143 0.750 0.403 3.310 258.856 350.000 7.866 22 - 990000 198000.00 36.228 -9.514 26.714 5.29 0.071 0.500 0.455 1.688 328.678 350.000 8.354 22 - 1000000 200000.00 40.849 13.632 54.481 9.28 0.071 0.500 0.205 1.977 370.601 350.000 11.940 22