X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2F1L2Y_REMD_GB003.stat;fp=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2F1L2Y_REMD_GB003.stat;h=0000000000000000000000000000000000000000;hb=fe9e3a2f1191191edd529c64aba73f2b98723a47;hp=d8a45d90b8aa6a999403a60764ff36e10a048eca;hpb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;p=unres.git diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB003.stat b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB003.stat deleted file mode 100644 index d8a45d9..0000000 --- a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB003.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 26.454 24.932 51.385 0.000000 12.87 0.000 NaN NaN 0.709 240.001 280.000 15.552 3 - 10000 1000.00 22.899 -16.694 6.205 25.836230 6.38 0.071 0.750 0.250 0.730 207.752 280.000 8.658 3 - 20000 2000.00 27.201 -29.944 -2.743 58.982128 5.01 0.071 0.889 0.404 0.722 246.779 280.000 7.798 3 - 30000 3000.00 37.234 -36.514 0.720 74.956356 5.45 0.143 0.833 0.432 0.486 337.804 280.000 6.956 3 - 40000 4000.00 29.797 -32.672 -2.874 86.467549 5.11 0.214 0.727 0.355 0.639 270.337 280.000 7.125 3 - 50000 5000.00 28.834 -41.390 -12.557 95.005162 3.46 0.571 0.429 0.341 0.610 261.592 280.000 6.630 3 - 60000 6000.00 33.678 -32.456 1.222 103.941486 4.48 0.214 0.769 0.374 0.524 305.547 280.000 6.718 3 - 70000 7000.00 31.644 -39.639 -7.996 110.750553 4.03 0.286 0.714 0.412 0.279 287.090 280.000 6.766 3 - 80000 8000.00 39.652 -42.109 -2.457 142.374569 3.55 0.214 0.750 0.455 0.865 359.744 280.000 6.472 3 - 90000 9000.00 33.992 -34.877 -0.885 154.763510 3.84 0.214 0.700 0.359 0.792 308.394 280.000 6.671 3 - 100000 10000.00 26.823 -37.082 -10.259 163.590039 3.95 0.357 0.615 0.388 0.870 243.356 280.000 6.876 3 - 110000 11000.00 37.255 -47.783 -10.528 175.182336 4.50 0.500 0.562 0.386 0.864 337.994 270.000 6.285 3 - 120000 12000.00 35.921 -29.583 6.338 189.590513 3.88 0.143 0.667 0.197 0.593 325.892 270.000 7.406 3 - 130000 13000.00 31.471 -38.123 -6.652 207.751389 4.33 0.214 0.727 0.409 0.558 285.522 270.000 6.664 3 - 140000 14000.00 34.908 -48.529 -13.621 225.071099 4.76 0.143 0.818 0.368 0.453 316.701 270.000 7.368 3 - 150000 15000.00 34.498 -46.479 -11.981 244.937057 4.71 0.214 0.667 0.338 0.639 312.986 270.000 7.146 3 - 160000 16000.00 28.324 -39.909 -11.585 255.436266 4.18 0.286 0.765 0.396 0.973 256.974 270.000 6.524 3 - 170000 17000.00 33.188 -35.679 -2.491 268.077952 4.21 0.357 0.545 0.380 0.545 301.102 270.000 7.045 3 - 180000 18000.00 25.930 -37.105 -11.175 286.907976 3.89 0.286 0.556 0.414 0.706 235.255 270.000 6.520 3 - 190000 19000.00 25.898 -45.410 -19.512 289.261332 2.97 0.286 0.600 0.236 1.137 234.964 270.000 7.278 3 - 200000 20000.00 29.317 -44.381 -15.064 314.779987 3.86 0.357 0.643 0.334 0.464 265.980 270.000 6.545 3 - 210000 21000.00 33.126 -26.596 6.529 359.841555 4.99 0.143 0.846 0.357 0.675 300.532 290.000 6.565 3 - 220000 22000.00 29.722 -36.984 -7.262 377.083913 3.23 0.500 0.533 0.309 0.805 269.653 290.000 6.621 3 - 230000 23000.00 26.242 -36.018 -9.776 388.950998 2.93 0.500 0.462 0.336 0.769 238.081 290.000 6.844 3 - 240000 24000.00 29.766 -39.286 -9.521 394.208440 6.23 0.214 0.625 0.210 0.863 270.049 290.000 7.576 3 - 250000 25000.00 32.601 -29.421 3.180 401.000191 3.70 0.214 0.700 0.255 0.344 295.777 290.000 7.266 3 - 260000 26000.00 36.195 -32.453 3.743 419.144510 3.33 0.286 0.556 0.202 0.842 328.383 290.000 7.320 3 - 270000 27000.00 34.627 -29.926 4.701 438.053934 3.62 0.357 0.444 0.293 0.638 314.158 290.000 7.253 3 - 280000 28000.00 37.795 -37.581 0.214 458.305475 2.89 0.214 0.667 0.449 0.634 342.892 290.000 7.833 3 - 290000 29000.00 29.921 -39.470 -9.549 493.965032 3.08 0.357 0.545 0.314 0.475 271.455 290.000 6.809 3 - 300000 30000.00 28.451 -35.620 -7.169 506.237910 2.67 0.357 0.615 0.329 0.957 258.122 290.000 7.170 3 - 310000 31000.00 38.430 -26.945 11.485 605.359753 2.74 0.214 0.500 0.235 0.606 348.661 330.000 7.728 3 - 320000 32000.00 44.395 -28.200 16.195 617.367928 2.96 0.429 0.400 0.282 0.989 402.770 330.000 7.182 3 - 330000 33000.00 36.983 -22.444 14.539 646.283621 2.36 0.500 0.462 0.234 1.082 335.525 330.000 6.783 3 - 340000 34000.00 37.853 -28.869 8.985 682.101211 4.57 0.214 0.700 0.364 0.425 343.426 330.000 6.851 3 - 350000 35000.00 38.057 -27.760 10.298 702.570006 3.74 0.286 0.556 0.207 0.625 345.277 330.000 7.500 3 - 360000 36000.00 32.987 -25.164 7.823 742.431107 4.99 0.286 0.692 0.364 0.614 299.274 330.000 7.036 3 - 370000 37000.00 28.171 -29.907 -1.736 772.845926 3.70 0.143 0.750 0.188 0.740 255.579 330.000 7.277 3 - 380000 38000.00 33.748 -29.301 4.448 790.572780 3.96 0.214 0.571 0.383 0.655 306.184 330.000 7.125 3 - 390000 39000.00 35.031 -32.901 2.131 809.918072 5.32 0.143 0.714 0.240 0.592 317.823 330.000 8.041 3 - 400000 40000.00 30.166 -21.230 8.937 833.534386 5.84 0.071 0.833 0.311 0.784 273.686 330.000 7.296 3 - 410000 41000.00 30.390 -7.820 22.570 935.864258 7.55 0.071 0.500 0.182 0.748 275.712 360.000 9.309 3 - 420000 42000.00 48.546 -7.181 41.364 975.184151 5.50 0.071 0.750 0.420 0.643 440.432 360.000 8.757 3 - 430000 43000.00 32.514 -13.638 18.876 1021.907123 6.74 0.000 1.000 0.442 0.623 294.981 360.000 8.499 3 - 440000 44000.00 35.621 -22.761 12.860 1062.268551 6.43 0.143 0.600 0.364 1.487 323.173 360.000 7.311 3 - 450000 45000.00 42.805 -11.230 31.575 1089.060123 9.05 0.071 0.500 0.182 0.519 388.350 360.000 11.362 3 - 460000 46000.00 37.871 1.206 39.077 1117.537578 6.20 0.000 1.000 0.182 0.630 343.589 360.000 10.488 3 - 470000 47000.00 31.191 -0.756 30.435 1193.196734 9.52 0.000 1.000 0.273 1.113 282.977 360.000 12.941 3 - 480000 48000.00 37.572 -14.225 23.347 1259.759531 6.13 0.071 0.500 0.318 0.520 340.875 360.000 8.461 3 - 490000 49000.00 39.489 -2.910 36.579 1280.702434 6.42 0.000 NaN NaN 0.672 358.265 360.000 11.323 3 - 500000 50000.00 33.096 -12.788 20.307 1294.027322 6.31 0.071 0.000 0.545 0.955 300.262 360.000 9.323 3 - 510000 51000.00 42.797 -15.179 27.618 1408.163223 6.59 0.000 1.000 0.455 0.956 388.276 380.000 10.772 3 - 520000 52000.00 41.295 -8.474 32.821 1481.185034 5.03 0.000 1.000 0.455 0.769 374.651 380.000 9.089 3 - 530000 53000.00 34.751 -11.867 22.884 1518.140077 4.60 0.143 0.600 0.355 0.718 315.277 380.000 8.606 3 - 540000 54000.00 37.185 -14.463 22.723 1567.780444 6.46 0.071 0.833 0.485 0.746 337.366 380.000 7.749 3 - 550000 55000.00 34.054 -5.126 28.928 1628.376283 5.19 0.071 0.750 0.500 1.052 308.953 380.000 9.264 3 - 560000 56000.00 34.572 2.602 37.174 1666.964032 12.61 0.000 NaN NaN 0.839 313.658 380.000 16.628 3 - 570000 57000.00 44.839 -5.224 39.615 1688.425036 5.87 0.071 0.500 0.250 0.478 406.803 380.000 8.937 3 - 580000 58000.00 46.570 0.602 47.173 1736.734405 9.55 0.071 0.667 0.182 1.065 422.509 380.000 11.930 3 - 590000 59000.00 40.413 -11.125 29.288 1745.699311 6.71 0.071 0.667 0.227 0.470 366.644 380.000 8.673 3 - 600000 60000.00 48.007 5.940 53.947 1775.616238 7.37 0.000 1.000 0.318 0.937 435.545 380.000 9.192 3 - 610000 61000.00 35.130 11.504 46.634 1936.266002 8.43 0.000 1.000 0.227 0.411 318.718 400.000 10.830 3 - 620000 62000.00 46.116 -12.152 33.964 1962.474809 5.83 0.000 1.000 0.509 0.536 418.388 400.000 7.801 3 - 630000 63000.00 41.211 -5.557 35.653 2051.338194 7.98 0.000 NaN NaN 0.798 373.884 400.000 11.782 3 - 640000 64000.00 54.556 -6.283 48.273 2078.731856 5.63 0.071 0.667 0.167 0.781 494.959 400.000 10.089 3 - 650000 65000.00 54.082 -14.724 39.358 2144.810371 6.24 0.143 0.500 0.239 0.661 490.658 400.000 8.855 3 - 660000 66000.00 37.468 2.465 39.933 2190.113730 7.22 0.071 0.667 0.197 0.615 339.930 400.000 9.348 3 - 670000 67000.00 36.130 3.619 39.749 2222.102565 8.58 0.000 1.000 0.273 1.359 327.790 400.000 12.018 3 - 680000 68000.00 41.107 4.361 45.468 2257.014179 6.85 0.071 0.000 0.136 0.942 372.945 400.000 10.183 3 - 690000 69000.00 31.706 -0.524 31.182 2300.801810 7.04 0.143 0.500 0.193 0.523 287.656 400.000 8.417 3 - 700000 70000.00 39.662 -4.571 35.091 2367.564525 6.55 0.071 0.000 0.136 0.552 359.831 400.000 10.699 3 - 710000 71000.00 50.867 -2.535 48.332 2344.925325 6.38 0.143 0.000 0.205 0.710 461.491 390.000 9.981 3 - 720000 72000.00 41.668 -5.617 36.050 2378.798806 6.30 0.000 1.000 0.545 0.708 378.029 390.000 11.220 3 - 730000 73000.00 31.737 3.421 35.158 2485.993072 5.02 0.000 1.000 0.364 0.802 287.938 390.000 8.130 3 - 740000 74000.00 42.013 -2.944 39.070 2531.464113 6.80 0.143 0.500 0.148 0.381 381.168 390.000 11.125 3 - 750000 75000.00 36.294 2.914 39.208 2565.760149 7.45 0.000 1.000 0.273 1.210 329.275 390.000 10.379 3 - 760000 76000.00 56.297 -8.274 48.023 2607.548284 6.30 0.071 0.500 0.545 0.909 510.759 390.000 7.941 3 - 770000 77000.00 39.687 -4.814 34.873 2656.557979 4.57 0.071 0.750 0.273 0.321 360.064 390.000 8.279 3 - 780000 78000.00 33.723 -2.272 31.451 2711.975257 5.40 0.071 0.800 0.555 0.715 305.956 390.000 8.399 3 - 790000 79000.00 53.543 -10.954 42.589 2768.475837 5.96 0.071 0.667 0.561 1.194 485.766 390.000 8.252 3 - 800000 80000.00 48.112 0.237 48.349 2818.771931 6.63 0.000 1.000 0.182 0.855 436.498 390.000 8.833 3 - 810000 81000.00 43.732 -4.448 39.284 2795.932651 8.58 0.000 1.000 0.159 0.896 396.759 380.000 10.555 3 - 820000 82000.00 35.589 -0.790 34.799 2848.566984 5.03 0.000 1.000 0.182 0.670 322.885 380.000 8.102 3 - 830000 83000.00 52.135 -14.845 37.290 2885.664693 6.01 0.071 0.667 0.167 0.712 472.994 380.000 10.143 3 - 840000 84000.00 33.870 -5.037 28.833 2914.555487 5.42 0.071 0.667 0.303 0.973 307.290 380.000 9.869 3 - 850000 85000.00 42.556 0.877 43.433 2962.813600 5.66 0.000 1.000 0.242 0.575 386.086 380.000 9.812 3 - 860000 86000.00 39.700 -7.574 32.126 2987.446353 5.14 0.000 1.000 0.491 0.861 360.181 380.000 8.883 3 - 870000 87000.00 39.937 -10.064 29.873 3022.602233 5.40 0.000 1.000 0.530 0.606 362.327 380.000 9.060 3 - 880000 88000.00 47.931 -6.095 41.836 3033.389933 4.80 0.143 0.333 0.485 1.032 434.857 380.000 8.765 3 - 890000 89000.00 42.291 -1.963 40.328 3073.918393 8.14 0.071 0.500 0.136 0.672 383.685 380.000 10.089 3 - 900000 90000.00 41.567 -2.186 39.381 3147.997258 5.33 0.000 1.000 0.182 1.219 377.116 380.000 9.338 3 - 910000 91000.00 41.566 11.608 53.174 3079.378202 7.27 0.000 NaN NaN 1.029 377.106 370.000 11.928 3 - 920000 92000.00 37.358 3.771 41.129 3109.238282 6.88 0.000 NaN NaN 0.383 338.929 370.000 10.883 3 - 930000 93000.00 43.788 -13.288 30.499 3119.012771 5.70 0.000 1.000 0.409 0.946 397.264 370.000 8.124 3 - 940000 94000.00 37.362 -8.024 29.337 3172.703955 5.52 0.143 0.600 0.291 1.345 338.965 370.000 8.845 3 - 950000 95000.00 40.187 -20.622 19.565 3182.303776 5.52 0.143 0.750 0.483 0.936 364.593 370.000 7.725 3 - 960000 96000.00 43.706 -5.816 37.890 3225.141335 8.53 0.000 NaN NaN 0.963 396.525 370.000 12.227 3 - 970000 97000.00 46.824 -4.411 42.413 3274.273174 9.21 0.000 NaN NaN 0.493 424.809 370.000 13.664 3 - 980000 98000.00 33.029 -9.187 23.842 3310.877222 4.23 0.143 0.714 0.461 1.644 299.660 370.000 7.565 3 - 990000 99000.00 39.373 1.299 40.672 3332.479508 4.67 0.143 0.000 0.159 1.134 357.212 370.000 9.347 3 - 1000000 100000.00 26.241 -18.564 7.678 3383.554741 5.96 0.286 0.636 0.293 0.759 238.076 370.000 6.809 3