X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2F1L2Y_REMD_GB007.stat;fp=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2F1L2Y_REMD_GB007.stat;h=0000000000000000000000000000000000000000;hp=746a7f7c1e56f5cdabb09748c30bfa4614ccc7fa;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB007.stat b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB007.stat deleted file mode 100644 index 746a7f7..0000000 --- a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB007.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 39.801 24.717 64.518 0.000000 12.87 0.000 NaN NaN 0.706 361.091 320.000 15.552 7 - 10000 1000.00 41.842 -27.261 14.581 56.854524 3.77 0.071 0.889 0.359 0.713 379.611 320.000 6.593 7 - 20000 2000.00 32.291 -28.950 3.341 66.555990 3.69 0.214 0.727 0.376 0.706 292.962 320.000 7.022 7 - 30000 3000.00 34.389 -31.716 2.673 96.629973 3.40 0.214 0.667 0.354 0.492 311.998 320.000 6.843 7 - 40000 4000.00 35.539 -34.920 0.620 125.299626 3.44 0.357 0.667 0.352 0.979 322.430 320.000 7.086 7 - 50000 5000.00 30.350 -18.646 11.704 145.632969 4.11 0.214 0.400 0.164 0.388 275.347 320.000 9.003 7 - 60000 6000.00 44.844 -20.779 24.065 157.046666 7.42 0.000 1.000 0.197 1.339 406.849 320.000 9.087 7 - 70000 7000.00 32.666 -23.934 8.732 175.833863 5.95 0.214 0.700 0.395 1.281 296.363 320.000 7.095 7 - 80000 8000.00 37.545 -31.048 6.497 179.147518 5.83 0.143 0.875 0.386 0.906 340.628 320.000 7.159 7 - 90000 9000.00 34.869 -33.966 0.903 202.207510 4.93 0.214 0.800 0.315 1.107 316.350 320.000 7.370 7 - 100000 10000.00 45.617 -28.425 17.191 242.626394 4.07 0.286 0.556 0.232 1.198 413.858 320.000 7.891 7 - 110000 11000.00 24.519 -37.840 -13.321 238.759290 3.83 0.214 0.786 0.279 0.406 222.449 310.000 7.691 7 - 120000 12000.00 35.429 -34.941 0.487 263.494581 5.67 0.286 0.692 0.308 0.770 321.426 310.000 7.053 7 - 130000 13000.00 40.666 -31.379 9.287 275.599219 5.43 0.286 0.500 0.364 0.448 368.940 310.000 7.381 7 - 140000 14000.00 33.803 -30.706 3.097 283.601843 5.98 0.286 0.500 0.386 0.510 306.678 310.000 7.364 7 - 150000 15000.00 30.285 -30.916 -0.632 291.145089 5.23 0.357 0.375 0.284 0.773 274.757 310.000 8.642 7 - 160000 16000.00 29.263 -32.658 -3.395 318.132727 5.63 0.143 0.750 0.227 0.574 265.491 310.000 7.693 7 - 170000 17000.00 36.219 -32.085 4.133 328.354774 5.97 0.357 0.545 0.281 0.637 328.593 310.000 6.769 7 - 180000 18000.00 30.867 -38.149 -7.282 368.285928 4.47 0.286 0.500 0.301 0.471 280.045 310.000 7.385 7 - 190000 19000.00 41.331 -36.229 5.102 440.911315 6.32 0.286 0.636 0.368 0.789 374.979 310.000 7.275 7 - 200000 20000.00 31.485 -25.370 6.115 456.197047 4.28 0.286 0.714 0.289 0.722 285.646 310.000 7.406 7 - 210000 21000.00 33.878 -38.033 -4.155 441.752345 5.30 0.357 0.444 0.268 0.340 307.360 300.000 7.143 7 - 220000 22000.00 22.260 -29.052 -6.792 445.902606 5.37 0.286 0.500 0.278 0.621 201.957 300.000 7.296 7 - 230000 23000.00 34.711 -25.664 9.047 461.688607 5.14 0.286 0.556 0.253 0.378 314.915 300.000 6.925 7 - 240000 24000.00 36.123 -39.640 -3.518 470.896869 5.43 0.286 0.692 0.329 0.861 327.723 300.000 6.765 7 - 250000 25000.00 39.971 -29.369 10.602 480.969971 5.30 0.214 0.727 0.277 0.650 362.635 300.000 6.935 7 - 260000 26000.00 33.912 -41.595 -7.683 492.300878 6.79 0.357 0.444 0.182 0.569 307.666 300.000 8.607 7 - 270000 27000.00 33.263 -35.597 -2.335 506.341278 3.28 0.286 0.556 0.202 0.711 301.776 300.000 7.841 7 - 280000 28000.00 37.825 -37.164 0.661 521.875811 6.40 0.357 0.643 0.237 0.862 343.166 300.000 7.260 7 - 290000 29000.00 31.039 -38.428 -7.390 536.966297 3.45 0.429 0.571 0.328 0.601 281.598 300.000 6.948 7 - 300000 30000.00 29.727 -36.315 -6.587 542.726017 4.35 0.286 0.733 0.439 0.726 269.702 300.000 6.403 7 - 310000 31000.00 29.520 -45.954 -16.434 561.452575 3.61 0.429 0.600 0.367 0.787 267.822 300.000 6.646 7 - 320000 32000.00 40.233 -37.866 2.366 570.479820 4.04 0.286 0.556 0.359 0.965 365.011 300.000 6.470 7 - 330000 33000.00 34.040 -40.902 -6.862 572.044849 3.57 0.500 0.533 0.497 0.575 308.827 300.000 6.597 7 - 340000 34000.00 34.222 -41.050 -6.829 589.217596 4.01 0.286 0.750 0.318 0.777 310.476 300.000 6.884 7 - 350000 35000.00 32.040 -36.894 -4.854 635.181004 3.45 0.143 0.778 0.283 0.501 290.687 300.000 7.023 7 - 360000 36000.00 29.608 -34.728 -5.120 651.352959 3.35 0.214 0.625 0.284 0.401 268.618 300.000 7.215 7 - 370000 37000.00 24.673 -37.013 -12.340 666.622726 6.96 0.286 0.556 0.212 0.500 223.850 300.000 8.296 7 - 380000 38000.00 33.511 -16.032 17.479 674.722626 6.87 0.357 0.444 0.212 0.699 304.031 300.000 8.158 7 - 390000 39000.00 28.699 -38.438 -9.739 704.252808 4.30 0.214 0.769 0.304 1.382 260.377 300.000 7.025 7 - 400000 40000.00 37.977 -36.239 1.738 720.171307 3.99 0.214 0.769 0.399 0.490 344.547 300.000 6.841 7 - 410000 41000.00 32.200 -51.473 -19.273 713.310573 4.68 0.429 0.600 0.330 0.812 292.135 290.000 6.725 7 - 420000 42000.00 36.042 -38.618 -2.576 728.026376 4.38 0.357 0.545 0.194 0.607 326.995 290.000 6.993 7 - 430000 43000.00 28.367 -42.537 -14.170 742.276761 5.83 0.286 0.692 0.210 0.797 257.360 290.000 7.375 7 - 440000 44000.00 34.779 -28.268 6.511 742.234939 7.13 0.357 0.545 0.219 0.702 315.530 290.000 7.498 7 - 450000 45000.00 26.406 -23.320 3.086 755.584408 6.60 0.214 0.700 0.200 0.551 239.566 290.000 7.693 7 - 460000 46000.00 35.468 -40.010 -4.541 767.498948 3.59 0.286 0.636 0.244 0.475 321.786 290.000 7.277 7 - 470000 47000.00 32.872 -41.065 -8.193 771.987166 5.52 0.357 0.545 0.190 0.468 298.233 290.000 7.760 7 - 480000 48000.00 42.819 -43.581 -0.762 786.211014 6.45 0.286 0.556 0.212 1.291 388.473 290.000 7.827 7 - 490000 49000.00 32.411 -28.511 3.899 796.142395 6.47 0.286 0.692 0.224 1.371 294.048 290.000 7.364 7 - 500000 50000.00 45.112 -32.680 12.432 800.976594 6.51 0.071 0.833 0.189 0.954 409.281 290.000 6.851 7 - 510000 51000.00 27.450 -33.593 -6.143 901.785836 4.76 0.214 0.625 0.295 0.558 249.045 310.000 7.854 7 - 520000 52000.00 44.527 -29.619 14.907 930.016243 6.35 0.286 0.333 0.152 1.321 403.970 310.000 10.341 7 - 530000 53000.00 37.377 -20.501 16.876 951.082725 7.50 0.071 0.800 0.182 1.028 339.103 310.000 9.690 7 - 540000 54000.00 34.582 -33.691 0.891 965.021724 5.58 0.143 0.857 0.406 0.624 313.744 310.000 6.834 7 - 550000 55000.00 37.635 -35.428 2.207 988.676642 4.93 0.214 0.842 0.352 0.889 341.443 310.000 6.689 7 - 560000 56000.00 42.476 -40.881 1.595 989.942637 5.49 0.286 0.778 0.402 0.752 385.366 310.000 6.748 7 - 570000 57000.00 44.123 -37.000 7.123 995.248626 5.22 0.214 0.727 0.331 0.628 400.307 310.000 6.942 7 - 580000 58000.00 41.437 -21.586 19.851 1020.025123 4.83 0.071 0.857 0.416 0.644 375.938 310.000 7.297 7 - 590000 59000.00 39.805 -24.335 15.469 1049.209922 5.12 0.071 0.875 0.392 0.996 361.128 310.000 7.454 7 - 600000 60000.00 28.054 -24.187 3.868 1066.233769 7.27 0.143 0.750 0.239 0.654 254.523 310.000 9.940 7 - 610000 61000.00 34.530 -20.494 14.036 1174.770863 5.57 0.214 0.500 0.167 0.590 313.276 330.000 9.395 7 - 620000 62000.00 26.365 -16.866 9.499 1210.533279 6.13 0.214 0.667 0.237 0.646 239.197 330.000 9.332 7 - 630000 63000.00 24.822 -16.215 8.607 1226.618941 5.91 0.071 0.857 0.357 0.609 225.202 330.000 8.220 7 - 640000 64000.00 49.417 -28.366 21.051 1235.650135 5.99 0.143 0.778 0.424 0.542 448.335 330.000 7.825 7 - 650000 65000.00 36.830 -21.954 14.876 1275.314642 5.43 0.143 0.818 0.500 1.233 334.136 330.000 7.170 7 - 660000 66000.00 35.509 -27.428 8.082 1308.324126 4.67 0.143 0.667 0.371 0.731 322.158 330.000 8.621 7 - 670000 67000.00 31.124 -26.219 4.905 1344.119134 4.35 0.286 0.500 0.284 0.618 282.377 330.000 7.463 7 - 680000 68000.00 28.477 -21.869 6.608 1362.389041 5.09 0.214 0.667 0.369 0.849 258.360 330.000 7.239 7 - 690000 69000.00 35.082 -19.257 15.825 1366.024425 7.20 0.143 0.714 0.182 0.639 318.286 330.000 9.146 7 - 700000 70000.00 30.996 -31.023 -0.026 1374.337711 4.93 0.214 0.667 0.419 1.426 281.215 330.000 8.055 7 - 710000 71000.00 34.281 -29.114 5.167 1346.918682 6.36 0.214 0.625 0.210 0.435 311.011 320.000 8.967 7 - 720000 72000.00 32.029 -40.962 -8.933 1365.207456 5.15 0.286 0.667 0.348 0.542 290.588 320.000 7.912 7 - 730000 73000.00 35.182 -27.674 7.508 1408.843122 4.79 0.357 0.375 0.318 0.545 319.189 320.000 7.624 7 - 740000 74000.00 35.146 -21.925 13.222 1432.319537 4.83 0.214 0.500 0.280 0.404 318.864 320.000 7.890 7 - 750000 75000.00 26.355 -18.766 7.589 1478.466813 4.56 0.214 0.667 0.247 1.065 239.105 320.000 7.249 7 - 760000 76000.00 25.914 -33.154 -7.240 1481.880088 4.14 0.357 0.583 0.250 0.490 235.103 320.000 7.412 7 - 770000 77000.00 26.950 -36.628 -9.678 1505.415289 5.48 0.143 0.714 0.240 0.954 244.504 320.000 7.718 7 - 780000 78000.00 37.169 -20.084 17.084 1515.167850 5.77 0.214 0.700 0.250 0.922 337.214 320.000 7.481 7 - 790000 79000.00 37.306 -23.299 14.008 1532.715169 5.04 0.071 0.875 0.358 0.971 338.464 320.000 7.412 7 - 800000 80000.00 37.946 -23.022 14.924 1556.888917 5.05 0.214 0.700 0.273 0.431 344.269 320.000 7.263 7 - 810000 81000.00 23.120 -38.586 -15.466 1514.393977 5.86 0.143 0.818 0.360 0.894 209.758 310.000 6.913 7 - 820000 82000.00 33.231 -23.830 9.402 1524.455752 5.71 0.143 0.600 0.245 0.712 301.492 310.000 7.365 7 - 830000 83000.00 35.501 -36.166 -0.665 1540.955121 6.07 0.286 0.714 0.341 0.901 322.080 310.000 6.953 7 - 840000 84000.00 33.533 -34.621 -1.088 1551.031108 5.79 0.357 0.615 0.315 0.637 304.226 310.000 7.030 7 - 850000 85000.00 31.974 -32.253 -0.278 1573.185749 5.17 0.429 0.455 0.252 0.518 290.089 310.000 7.378 7 - 860000 86000.00 30.955 -28.574 2.381 1585.432343 5.49 0.214 0.700 0.395 0.551 280.836 310.000 7.116 7 - 870000 87000.00 38.625 -37.893 0.732 1607.315982 5.12 0.214 0.625 0.244 0.409 350.428 310.000 7.456 7 - 880000 88000.00 35.129 -30.223 4.906 1625.925421 5.04 0.429 0.600 0.255 0.981 318.706 310.000 7.007 7 - 890000 89000.00 38.571 -38.560 0.011 1630.683113 3.14 0.286 0.600 0.359 0.532 349.934 310.000 6.876 7 - 900000 90000.00 40.912 -34.899 6.013 1643.639923 2.69 0.429 0.600 0.418 0.944 371.171 310.000 7.084 7 - 910000 91000.00 29.695 -38.928 -9.233 1595.961250 3.12 0.571 0.556 0.328 0.607 269.406 300.000 6.785 7 - 920000 92000.00 34.414 -43.083 -8.669 1606.262202 3.97 0.214 0.667 0.207 1.036 312.219 300.000 7.272 7 - 930000 93000.00 36.763 -27.148 9.615 1618.366063 7.13 0.357 0.444 0.187 0.891 333.533 300.000 8.316 7 - 940000 94000.00 30.150 -31.106 -0.955 1628.249899 3.85 0.214 0.750 0.299 1.404 273.539 300.000 7.109 7 - 950000 95000.00 38.375 -26.442 11.933 1632.630228 3.52 0.429 0.333 0.263 0.954 348.157 300.000 7.266 7 - 960000 96000.00 31.957 -34.152 -2.195 1642.494292 3.27 0.286 0.556 0.268 1.756 289.930 300.000 7.501 7 - 970000 97000.00 36.836 -42.670 -5.834 1656.530243 4.49 0.214 0.786 0.273 0.729 334.195 300.000 6.860 7 - 980000 98000.00 29.007 -44.069 -15.062 1678.666097 4.73 0.357 0.722 0.374 0.377 263.162 300.000 6.616 7 - 990000 99000.00 28.197 -20.662 7.535 1698.432491 5.29 0.214 0.400 0.200 0.573 255.817 300.000 8.440 7 - 1000000 100000.00 26.330 -27.724 -1.394 1716.787429 4.65 0.286 0.500 0.188 0.643 238.884 300.000 8.197 7