X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FREMD%2FNose-Hoover%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB012.stat;fp=examples%2Funres%2FREMD%2FNose-Hoover%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB012.stat;h=fa0c41422a091a49cfbcf7e1ccaaaa9ea1347021;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/Nose-Hoover/ff_1l2y/outputs/1L2Y_REMD_GB012.stat b/examples/unres/REMD/Nose-Hoover/ff_1l2y/outputs/1L2Y_REMD_GB012.stat new file mode 100644 index 0000000..fa0c414 --- /dev/null +++ b/examples/unres/REMD/Nose-Hoover/ff_1l2y/outputs/1L2Y_REMD_GB012.stat @@ -0,0 +1,101 @@ + 0 0.00 27.576 112.930 140.506 0.000000 12.87 0.000 NaN NaN 4.850 250.183 370.000 15.552 12 + 10000 1000.00 32.118 12.017 44.135 -1.156013 7.64 0.000 1.000 0.227 0.350 291.390 370.000 9.346 12 + 20000 2000.00 31.769 22.237 54.007 -0.729889 5.39 0.071 0.500 0.205 0.110 288.229 370.000 9.299 12 + 30000 3000.00 28.842 5.697 34.539 -0.898818 5.27 0.071 0.833 0.295 0.219 261.666 370.000 7.434 12 + 40000 4000.00 28.205 9.157 37.363 -0.926114 7.46 0.000 1.000 0.227 0.294 255.893 370.000 10.324 12 + 50000 5000.00 51.388 1.027 52.415 -0.752155 3.65 0.071 0.800 0.273 0.211 466.217 370.000 8.200 12 + 60000 6000.00 47.828 7.287 55.115 1.352515 6.04 0.071 0.889 0.379 0.192 433.919 370.000 7.874 12 + 70000 7000.00 35.015 8.208 43.224 1.529468 5.98 0.071 0.857 0.383 0.491 317.678 370.000 8.069 12 + 80000 8000.00 43.076 -2.445 40.631 1.547277 4.80 0.071 0.889 0.333 0.234 390.807 370.000 8.050 12 + 90000 9000.00 45.964 5.670 51.634 1.629267 6.63 0.071 0.833 0.333 0.279 417.007 370.000 7.679 12 + 100000 10000.00 44.720 12.465 57.185 1.566994 5.08 0.143 0.000 0.159 0.376 405.725 370.000 8.217 12 + 110000 11000.00 42.302 13.805 56.107 14.903532 4.64 0.071 0.500 0.159 0.091 383.787 400.000 9.099 12 + 120000 12000.00 49.004 16.131 65.135 18.841523 8.59 0.000 NaN NaN 0.243 444.593 400.000 13.083 12 + 130000 13000.00 37.078 13.114 50.192 24.642984 6.95 0.000 1.000 0.205 0.217 336.391 400.000 10.534 12 + 140000 14000.00 37.262 13.387 50.649 35.256131 5.79 0.000 NaN NaN 0.145 338.059 400.000 10.023 12 + 150000 15000.00 49.866 6.211 56.077 35.001274 5.23 0.071 0.667 0.470 0.178 452.409 400.000 8.528 12 + 160000 16000.00 43.836 14.937 58.772 35.228724 5.19 0.000 1.000 0.212 0.610 397.699 400.000 9.098 12 + 170000 17000.00 40.459 13.827 54.286 35.221150 7.68 0.000 1.000 0.182 0.365 367.067 400.000 11.447 12 + 180000 18000.00 43.484 12.106 55.590 35.222950 5.81 0.071 0.750 0.170 0.337 394.508 400.000 9.844 12 + 190000 19000.00 40.849 13.968 54.817 35.112843 7.93 0.000 1.000 0.182 0.266 370.603 400.000 10.516 12 + 200000 20000.00 42.967 16.768 59.735 35.053003 4.40 0.000 1.000 0.364 0.418 389.818 400.000 9.217 12 + 210000 21000.00 45.645 13.376 59.021 30.374157 5.15 0.143 0.500 0.182 0.221 414.112 390.000 8.957 12 + 220000 22000.00 46.318 8.313 54.632 30.315166 5.81 0.071 0.800 0.391 0.265 420.223 390.000 8.076 12 + 230000 23000.00 36.492 7.836 44.328 30.265238 6.96 0.000 1.000 0.227 0.217 331.076 390.000 9.594 12 + 240000 24000.00 35.002 10.451 45.453 30.286718 6.40 0.000 1.000 0.318 0.279 317.554 390.000 8.775 12 + 250000 25000.00 47.025 19.751 66.776 30.213464 6.10 0.071 0.500 0.136 0.422 426.631 390.000 10.699 12 + 260000 26000.00 42.955 7.249 50.204 29.968467 4.36 0.071 0.857 0.266 0.146 389.708 390.000 7.591 12 + 270000 27000.00 55.234 6.046 61.280 30.221939 9.44 0.000 NaN NaN 0.431 501.115 390.000 11.510 12 + 280000 28000.00 49.310 2.930 52.240 30.280798 6.47 0.000 1.000 0.209 0.091 447.364 390.000 8.050 12 + 290000 29000.00 44.442 0.141 44.582 30.191215 7.68 0.000 1.000 0.227 0.283 403.197 390.000 9.571 12 + 300000 30000.00 33.938 12.886 46.824 30.349203 5.78 0.000 1.000 0.303 0.149 307.907 390.000 7.567 12 + 310000 31000.00 36.260 6.199 42.460 25.819563 3.91 0.214 0.571 0.396 0.222 328.971 380.000 7.669 12 + 320000 32000.00 35.444 10.311 45.755 25.750265 4.82 0.071 0.800 0.509 0.536 321.569 380.000 8.488 12 + 330000 33000.00 41.298 11.017 52.315 25.292186 8.88 0.000 NaN NaN 0.471 374.678 380.000 12.227 12 + 340000 34000.00 35.720 7.769 43.490 25.680366 7.04 0.000 1.000 0.227 0.236 324.074 380.000 10.209 12 + 350000 35000.00 36.063 -1.699 34.363 28.876957 5.27 0.071 0.833 0.205 0.204 327.178 380.000 9.323 12 + 360000 36000.00 45.977 10.225 56.202 28.794234 6.61 0.071 0.875 0.375 0.082 417.130 380.000 9.579 12 + 370000 37000.00 45.805 15.036 60.841 28.927696 8.52 0.000 1.000 0.182 0.454 415.567 380.000 11.670 12 + 380000 38000.00 44.260 8.831 53.091 28.967229 7.07 0.000 1.000 0.159 0.408 401.547 380.000 8.717 12 + 390000 39000.00 47.450 2.230 49.680 28.974356 6.43 0.071 0.667 0.182 0.152 430.488 380.000 8.666 12 + 400000 40000.00 40.761 8.786 49.547 29.071979 5.35 0.000 1.000 0.188 0.431 369.801 380.000 9.521 12 + 410000 41000.00 41.980 -5.962 36.018 23.752543 4.26 0.214 0.750 0.371 0.181 380.866 370.000 7.152 12 + 420000 42000.00 50.824 8.568 59.392 23.767682 5.18 0.143 0.750 0.347 0.309 461.102 370.000 8.038 12 + 430000 43000.00 40.684 16.102 56.786 23.651386 6.88 0.071 0.667 0.273 0.719 369.106 370.000 7.417 12 + 440000 44000.00 35.851 10.311 46.162 23.820546 4.60 0.214 0.667 0.348 0.162 325.255 370.000 7.583 12 + 450000 45000.00 38.459 5.723 44.183 23.866209 7.91 0.143 0.600 0.182 0.474 348.924 370.000 9.328 12 + 460000 46000.00 43.935 10.831 54.766 23.881176 5.69 0.071 0.500 0.136 0.336 398.603 370.000 9.868 12 + 470000 47000.00 37.674 5.754 43.428 23.938480 6.62 0.071 0.750 0.284 0.115 341.798 370.000 9.580 12 + 480000 48000.00 42.713 -6.675 36.038 23.883156 5.02 0.214 0.400 0.400 0.238 387.513 370.000 7.455 12 + 490000 49000.00 39.579 11.479 51.058 24.114719 5.51 0.000 1.000 0.591 0.337 359.085 370.000 8.069 12 + 500000 50000.00 40.244 6.891 47.135 24.078821 4.67 0.071 0.750 0.148 0.211 365.110 370.000 9.099 12 + 510000 51000.00 35.733 20.263 55.996 18.745084 6.71 0.071 0.000 0.136 0.218 324.187 360.000 10.379 12 + 520000 52000.00 40.666 3.925 44.591 18.490922 6.14 0.143 0.500 0.148 0.229 368.940 360.000 9.821 12 + 530000 53000.00 41.741 0.290 42.031 18.573504 4.78 0.071 0.833 0.326 0.366 378.700 360.000 8.012 12 + 540000 54000.00 32.967 7.516 40.483 18.537822 4.53 0.143 0.333 0.167 0.177 299.093 360.000 7.903 12 + 550000 55000.00 38.610 0.045 38.655 18.469369 3.79 0.071 0.857 0.364 0.108 350.294 360.000 7.503 12 + 560000 56000.00 40.072 3.349 43.421 18.490219 6.54 0.071 0.500 0.205 0.344 363.555 360.000 7.871 12 + 570000 57000.00 41.350 -1.682 39.668 18.511265 6.00 0.071 0.667 0.227 0.205 375.148 360.000 9.232 12 + 580000 58000.00 40.263 -1.600 38.663 18.545948 4.98 0.071 0.875 0.341 0.226 365.286 360.000 8.526 12 + 590000 59000.00 46.421 8.483 54.904 18.544245 4.88 0.071 0.800 0.345 0.284 421.151 360.000 8.598 12 + 600000 60000.00 43.328 -5.523 37.805 18.709945 5.47 0.214 0.500 0.182 0.431 393.093 360.000 8.931 12 + 610000 61000.00 37.857 -4.368 33.489 12.717157 4.84 0.143 0.778 0.333 0.389 343.455 350.000 7.121 12 + 620000 62000.00 35.932 8.347 44.279 12.798399 6.49 0.000 1.000 0.455 0.168 325.992 350.000 7.902 12 + 630000 63000.00 36.566 2.292 38.859 12.734557 5.98 0.071 0.750 0.341 0.147 331.748 350.000 7.839 12 + 640000 64000.00 38.629 -4.916 33.714 12.693779 6.70 0.071 0.800 0.173 0.236 350.466 350.000 10.238 12 + 650000 65000.00 39.465 7.157 46.622 12.768077 6.05 0.214 0.500 0.159 0.358 358.051 350.000 9.391 12 + 660000 66000.00 39.533 -10.018 29.515 12.734079 5.32 0.214 0.786 0.188 0.504 358.660 350.000 7.734 12 + 670000 67000.00 36.440 -3.487 32.953 12.742132 5.29 0.214 0.625 0.386 0.270 330.603 350.000 6.925 12 + 680000 68000.00 36.892 4.566 41.458 12.795113 3.26 0.286 0.600 0.309 0.228 334.703 350.000 7.394 12 + 690000 69000.00 36.859 -8.918 27.942 12.668306 4.76 0.286 0.600 0.350 0.256 334.407 350.000 8.103 12 + 700000 70000.00 37.120 4.406 41.526 12.704112 5.93 0.071 0.800 0.209 0.474 336.771 350.000 8.796 12 + 710000 71000.00 47.504 18.423 65.927 40.899975 9.08 0.071 0.000 0.136 0.156 430.981 400.000 12.364 12 + 720000 72000.00 48.201 7.783 55.985 40.862322 6.04 0.143 0.500 0.205 0.465 437.307 400.000 9.520 12 + 730000 73000.00 38.314 6.202 44.515 40.840353 5.68 0.143 0.714 0.364 0.246 347.602 400.000 8.516 12 + 740000 74000.00 46.295 23.046 69.341 43.306367 5.49 0.143 0.600 0.400 0.283 420.015 400.000 7.742 12 + 750000 75000.00 40.232 13.905 54.137 43.612070 4.45 0.071 0.667 0.182 0.179 365.003 400.000 9.066 12 + 760000 76000.00 40.852 17.477 58.328 43.568437 7.50 0.071 0.000 0.136 0.396 370.626 400.000 11.052 12 + 770000 77000.00 50.595 18.277 68.872 43.788036 4.57 0.071 0.800 0.227 0.236 459.025 400.000 8.209 12 + 780000 78000.00 40.743 3.205 43.948 43.784959 5.25 0.214 0.727 0.372 0.369 369.637 400.000 7.117 12 + 790000 79000.00 42.349 6.478 48.828 43.709426 3.93 0.071 0.750 0.295 0.083 384.216 400.000 8.222 12 + 800000 80000.00 39.391 6.626 46.018 43.676710 5.05 0.071 0.857 0.234 0.273 357.378 400.000 7.756 12 + 810000 81000.00 42.177 0.097 42.274 43.641654 3.98 0.214 0.571 0.260 0.114 382.655 400.000 7.553 12 + 820000 82000.00 37.230 7.800 45.030 43.631838 6.93 0.071 0.667 0.197 0.168 337.767 400.000 9.868 12 + 830000 83000.00 39.603 15.406 55.009 43.720453 6.35 0.214 0.625 0.278 0.283 359.302 400.000 7.380 12 + 840000 84000.00 46.223 17.360 63.583 43.524823 7.96 0.000 NaN NaN 0.385 419.359 400.000 10.267 12 + 850000 85000.00 38.425 19.149 57.575 43.418852 7.48 0.000 1.000 0.136 0.271 348.613 400.000 10.449 12 + 860000 86000.00 42.537 4.782 47.320 43.619662 6.43 0.071 0.800 0.509 0.218 385.921 400.000 8.341 12 + 870000 87000.00 34.573 10.249 44.822 43.323950 6.96 0.000 1.000 0.341 0.226 313.665 400.000 9.966 12 + 880000 88000.00 32.913 2.568 35.481 43.335420 7.76 0.071 0.800 0.291 0.220 298.607 400.000 10.450 12 + 890000 89000.00 37.471 13.250 50.721 43.776525 5.31 0.143 0.000 0.159 0.286 339.961 400.000 8.896 12 + 900000 90000.00 46.840 3.762 50.602 43.850592 6.69 0.000 1.000 0.227 0.195 424.956 400.000 11.237 12 + 910000 91000.00 65.603 8.190 73.793 66.655103 9.26 0.286 0.429 0.169 0.305 595.183 390.000 11.248 12 + 920000 92000.00 26.796 -1.261 25.535 66.924399 7.01 0.071 0.889 0.217 0.277 243.108 390.000 7.731 12 + 930000 93000.00 32.591 4.808 37.399 62.828914 4.68 0.143 0.667 0.227 0.499 295.681 390.000 7.363 12 + 940000 94000.00 57.034 7.601 64.635 62.917655 6.37 0.000 NaN NaN 0.466 517.445 390.000 9.715 12 + 950000 95000.00 48.341 7.534 55.875 62.634142 5.22 0.071 0.857 0.240 0.549 438.578 390.000 8.875 12 + 960000 96000.00 35.959 26.414 62.374 62.771328 5.15 0.071 0.800 0.191 0.279 326.243 390.000 9.093 12 + 970000 97000.00 46.223 7.662 53.885 70.982053 7.49 0.000 1.000 0.288 0.388 419.359 390.000 9.159 12 + 980000 98000.00 49.936 9.778 59.714 71.054926 9.70 0.071 0.000 0.136 0.069 453.043 390.000 12.579 12 + 990000 99000.00 37.309 6.177 43.486 70.898344 8.61 0.143 0.333 0.152 0.239 338.487 390.000 11.555 12 + 1000000 100000.00 39.096 11.963 51.059 70.974511 5.53 0.071 0.833 0.492 0.366 354.695 390.000 8.599 12