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_GB003.stat;fp=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2F1L2Y_REMD_GB003.stat;h=0000000000000000000000000000000000000000;hp=2067a5b6f4174895aface42fc93ad9192f97724d;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 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 2067a5b..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 27.780 -26.655 1.125 29.405455 7.00 0.071 0.909 0.434 0.562 252.039 280.000 7.560 3 - 20000 2000.00 28.886 -22.393 6.493 49.814393 7.09 0.000 1.000 0.442 1.057 262.066 280.000 8.766 3 - 30000 3000.00 32.006 -29.843 2.163 104.050840 5.28 0.071 0.857 0.403 1.024 290.371 280.000 7.785 3 - 40000 4000.00 31.955 -24.751 7.204 110.089900 6.69 0.143 0.833 0.398 0.550 289.911 280.000 6.762 3 - 50000 5000.00 33.607 -24.075 9.533 136.623119 5.97 0.071 0.889 0.338 0.585 304.903 280.000 8.878 3 - 60000 6000.00 33.363 -24.612 8.752 151.382814 4.02 0.143 0.667 0.409 0.910 302.689 280.000 7.594 3 - 70000 7000.00 26.016 -40.210 -14.194 169.906549 4.68 0.214 0.750 0.383 0.510 236.031 280.000 7.374 3 - 80000 8000.00 27.498 -35.446 -7.948 204.818958 4.51 0.143 0.833 0.405 0.498 249.478 280.000 6.559 3 - 90000 9000.00 30.212 -39.997 -9.785 209.232888 4.50 0.143 0.857 0.344 0.515 274.100 280.000 6.897 3 - 100000 10000.00 32.526 -38.284 -5.758 224.123835 4.30 0.071 0.900 0.359 0.494 295.091 280.000 6.866 3 - 110000 11000.00 31.011 -27.492 3.519 251.662398 4.14 0.286 0.636 0.360 0.507 281.347 300.000 7.529 3 - 120000 12000.00 39.647 -28.773 10.874 259.350363 5.41 0.286 0.733 0.385 0.642 359.697 300.000 6.205 3 - 130000 13000.00 28.882 -31.461 -2.579 275.906665 4.75 0.214 0.625 0.335 0.995 262.031 300.000 7.751 3 - 140000 14000.00 28.308 -34.722 -6.415 287.553740 6.63 0.214 0.800 0.318 0.598 256.824 300.000 7.024 3 - 150000 15000.00 27.375 -28.598 -1.223 347.226108 5.92 0.000 1.000 0.379 0.893 248.360 300.000 7.308 3 - 160000 16000.00 34.627 -41.202 -6.575 370.927629 5.10 0.286 0.556 0.187 0.441 314.156 300.000 7.357 3 - 170000 17000.00 34.231 -51.429 -17.198 383.241369 4.81 0.286 0.733 0.385 0.558 310.560 300.000 6.763 3 - 180000 18000.00 26.167 -45.223 -19.056 397.714734 4.55 0.357 0.500 0.259 0.943 237.401 300.000 7.296 3 - 190000 19000.00 28.506 -38.624 -10.119 405.912774 4.96 0.286 0.692 0.329 0.748 258.619 300.000 6.722 3 - 200000 20000.00 31.798 -37.841 -6.043 418.377795 4.25 0.286 0.636 0.322 0.793 288.492 300.000 7.519 3 - 210000 21000.00 36.272 -38.659 -2.387 405.309031 5.63 0.357 0.688 0.293 1.118 329.079 290.000 6.963 3 - 220000 22000.00 37.201 -39.546 -2.346 422.937852 4.94 0.214 0.667 0.283 0.693 337.504 290.000 7.093 3 - 230000 23000.00 34.796 -41.223 -6.427 435.441598 5.12 0.214 0.700 0.355 0.845 315.688 290.000 6.670 3 - 240000 24000.00 34.471 -36.083 -1.612 449.072916 4.65 0.286 0.600 0.314 0.749 312.737 290.000 6.691 3 - 250000 25000.00 28.733 -42.966 -14.233 453.209335 4.64 0.286 0.600 0.223 0.836 260.681 290.000 7.453 3 - 260000 26000.00 28.041 -42.105 -14.064 470.875135 4.30 0.286 0.714 0.282 0.792 254.400 290.000 6.889 3 - 270000 27000.00 25.183 -30.535 -5.352 477.835688 3.40 0.286 0.500 0.193 0.449 228.474 290.000 7.981 3 - 280000 28000.00 36.706 -36.312 0.394 479.351633 3.76 0.286 0.429 0.227 0.790 333.018 290.000 7.024 3 - 290000 29000.00 35.415 -38.712 -3.297 490.335213 3.21 0.357 0.375 0.216 0.905 321.306 290.000 7.487 3 - 300000 30000.00 33.184 -50.250 -17.066 491.712345 3.19 0.357 0.583 0.371 0.410 301.060 290.000 6.556 3 - 310000 31000.00 40.684 -44.224 -3.540 479.502720 3.96 0.429 0.625 0.355 0.728 369.108 280.000 6.375 3 - 320000 32000.00 22.982 -44.687 -21.705 490.979145 3.99 0.571 0.600 0.439 0.826 208.504 280.000 6.327 3 - 330000 33000.00 29.087 -46.450 -17.363 496.896284 3.49 0.429 0.625 0.327 0.548 263.892 280.000 6.398 3 - 340000 34000.00 30.967 -44.373 -13.406 507.884637 2.16 0.286 0.556 0.202 0.585 280.949 280.000 7.149 3 - 350000 35000.00 35.787 -54.663 -18.876 541.132171 2.97 0.429 0.538 0.420 0.811 324.677 280.000 6.794 3 - 360000 36000.00 27.820 -45.660 -17.840 552.056234 1.89 0.500 0.462 0.252 0.725 252.401 280.000 6.475 3 - 370000 37000.00 34.557 -44.129 -9.572 561.195253 2.32 0.357 0.643 0.273 0.790 313.520 280.000 6.438 3 - 380000 38000.00 33.673 -51.820 -18.147 568.201959 2.20 0.357 0.583 0.360 0.656 305.503 280.000 6.771 3 - 390000 39000.00 29.363 -51.376 -22.013 569.107829 2.32 0.357 0.688 0.330 0.891 266.398 280.000 6.629 3 - 400000 40000.00 23.993 -37.987 -13.994 575.763551 2.98 0.429 0.538 0.287 0.547 217.674 280.000 6.554 3 - 410000 41000.00 38.190 -35.728 2.461 662.241844 4.09 0.214 0.700 0.309 0.724 346.476 310.000 6.958 3 - 420000 42000.00 35.949 -36.978 -1.029 688.606488 3.06 0.286 0.636 0.318 0.597 326.149 310.000 7.153 3 - 430000 43000.00 39.977 -28.967 11.010 709.836229 4.49 0.286 0.600 0.305 1.352 362.690 310.000 6.649 3 - 440000 44000.00 33.113 -36.629 -3.516 712.876740 4.07 0.286 0.636 0.322 0.611 300.421 310.000 6.789 3 - 450000 45000.00 30.998 -26.622 4.376 741.564226 3.54 0.286 0.714 0.312 1.044 281.232 310.000 7.180 3 - 460000 46000.00 35.141 -33.581 1.560 759.814529 3.84 0.357 0.688 0.344 0.522 318.820 310.000 6.831 3 - 470000 47000.00 31.435 -42.869 -11.434 777.355882 3.68 0.429 0.647 0.425 0.792 285.196 310.000 6.419 3 - 480000 48000.00 28.812 -28.931 -0.119 790.459744 4.15 0.214 0.750 0.269 0.513 261.400 310.000 7.694 3 - 490000 49000.00 40.673 -34.221 6.452 811.307624 3.55 0.214 0.727 0.322 1.009 369.003 310.000 7.606 3 - 500000 50000.00 34.427 -29.535 4.892 818.038606 3.85 0.214 0.700 0.282 1.105 312.337 310.000 7.165 3 - 510000 51000.00 35.981 -29.392 6.589 808.759171 4.53 0.286 0.667 0.292 0.748 326.440 300.000 7.066 3 - 520000 52000.00 37.609 -37.756 -0.146 819.557978 5.20 0.214 0.727 0.273 0.826 341.210 300.000 7.145 3 - 530000 53000.00 32.896 -49.404 -16.508 832.820835 6.11 0.214 0.786 0.338 0.683 298.449 300.000 6.718 3 - 540000 54000.00 35.016 -36.718 -1.702 866.815288 6.04 0.143 0.800 0.264 0.768 317.680 300.000 6.807 3 - 550000 55000.00 30.332 -32.071 -1.740 878.164049 4.89 0.143 0.833 0.318 1.070 275.184 300.000 7.126 3 - 560000 56000.00 36.479 -28.500 7.979 901.369143 6.38 0.143 0.818 0.326 0.739 330.958 300.000 6.518 3 - 570000 57000.00 32.148 -38.793 -6.645 925.004531 5.13 0.357 0.737 0.423 0.746 291.663 300.000 7.082 3 - 580000 58000.00 32.668 -35.999 -3.331 937.369900 5.47 0.214 0.750 0.383 0.541 296.379 300.000 6.623 3 - 590000 59000.00 36.680 -35.781 0.900 960.334849 5.36 0.071 0.900 0.332 0.402 332.784 300.000 7.071 3 - 600000 60000.00 24.141 -40.773 -16.632 981.484570 4.94 0.143 0.833 0.367 0.539 219.017 300.000 6.726 3 - 610000 61000.00 28.431 -41.513 -13.082 990.171859 6.51 0.214 0.833 0.331 1.116 257.942 300.000 6.544 3 - 620000 62000.00 24.865 -35.710 -10.845 1006.853441 6.04 0.214 0.812 0.406 0.300 225.586 300.000 6.911 3 - 630000 63000.00 31.428 -37.839 -6.411 1038.568203 5.33 0.286 0.714 0.302 0.470 285.136 300.000 6.782 3 - 640000 64000.00 34.937 -32.776 2.162 1055.523197 5.95 0.143 0.750 0.341 0.665 316.971 300.000 7.620 3 - 650000 65000.00 31.433 -32.837 -1.404 1070.722581 6.38 0.286 0.636 0.302 0.737 285.175 300.000 6.769 3 - 660000 66000.00 36.792 -34.908 1.884 1074.379794 5.16 0.214 0.625 0.273 0.418 333.798 300.000 7.338 3 - 670000 67000.00 27.669 -40.644 -12.975 1118.323310 3.53 0.214 0.750 0.174 0.781 251.026 300.000 6.870 3 - 680000 68000.00 30.196 -29.872 0.325 1129.145090 5.59 0.071 0.857 0.357 0.391 273.957 300.000 7.562 3 - 690000 69000.00 32.469 -39.788 -7.319 1140.568533 4.70 0.214 0.769 0.371 0.785 294.576 300.000 6.887 3 - 700000 70000.00 32.734 -30.288 2.447 1148.284580 5.46 0.286 0.667 0.265 1.361 296.982 300.000 6.939 3 - 710000 71000.00 32.262 -30.449 1.813 1215.001310 4.77 0.286 0.636 0.240 0.998 292.700 310.000 7.791 3 - 720000 72000.00 34.923 -18.538 16.385 1230.343244 3.55 0.214 0.667 0.268 0.495 316.841 310.000 7.192 3 - 730000 73000.00 33.002 -42.577 -9.575 1252.168868 3.44 0.286 0.733 0.339 0.407 299.416 310.000 7.346 3 - 740000 74000.00 34.781 -38.373 -3.591 1261.469795 5.13 0.286 0.667 0.303 0.538 315.554 310.000 7.037 3 - 750000 75000.00 34.904 -27.539 7.364 1284.524159 6.80 0.071 0.875 0.381 0.516 316.664 310.000 7.038 3 - 760000 76000.00 31.243 -25.147 6.096 1286.611460 6.05 0.286 0.500 0.239 0.761 283.451 310.000 6.855 3 - 770000 77000.00 36.948 -35.208 1.741 1315.820502 3.96 0.357 0.545 0.364 0.646 335.214 310.000 7.411 3 - 780000 78000.00 33.388 -35.546 -2.158 1331.219253 4.42 0.143 0.667 0.333 0.857 302.913 310.000 7.646 3 - 790000 79000.00 38.633 -28.677 9.955 1362.079454 5.07 0.286 0.600 0.323 0.864 350.496 310.000 7.305 3 - 800000 80000.00 30.219 -28.202 2.017 1378.845113 3.90 0.214 0.750 0.277 1.462 274.159 310.000 7.005 3 - 810000 81000.00 39.993 -40.267 -0.274 1344.497456 5.07 0.214 0.769 0.266 1.199 362.838 300.000 7.062 3 - 820000 82000.00 37.182 -22.331 14.851 1371.583139 5.72 0.071 0.750 0.148 0.977 337.332 300.000 9.044 3 - 830000 83000.00 35.615 -31.819 3.795 1398.709376 4.43 0.214 0.700 0.227 0.577 323.115 300.000 7.340 3 - 840000 84000.00 26.987 -26.445 0.542 1457.963908 4.34 0.214 0.625 0.278 1.597 244.842 300.000 8.068 3 - 850000 85000.00 29.508 -33.428 -3.920 1462.377541 5.08 0.214 0.727 0.397 0.753 267.708 300.000 7.086 3 - 860000 86000.00 34.669 -41.027 -6.357 1490.806529 6.04 0.071 0.875 0.347 0.714 314.537 300.000 6.920 3 - 870000 87000.00 36.761 -43.800 -7.040 1494.850919 6.14 0.143 0.778 0.338 0.354 333.512 300.000 6.785 3 - 880000 88000.00 34.840 -34.388 0.452 1505.388596 4.77 0.286 0.600 0.318 1.325 316.090 300.000 7.170 3 - 890000 89000.00 33.603 -40.995 -7.393 1531.646810 5.66 0.286 0.750 0.389 1.125 304.862 300.000 6.565 3 - 900000 90000.00 37.640 -48.372 -10.732 1532.670293 4.95 0.286 0.714 0.383 0.927 341.493 300.000 6.699 3 - 910000 91000.00 32.670 -34.006 -1.336 1597.495208 4.83 0.286 0.692 0.290 0.273 296.397 310.000 6.552 3 - 920000 92000.00 41.049 -35.446 5.603 1611.053833 4.40 0.071 0.857 0.364 0.328 372.419 310.000 7.720 3 - 930000 93000.00 34.584 -33.219 1.366 1631.387121 5.14 0.357 0.500 0.336 0.510 313.767 310.000 7.313 3 - 940000 94000.00 38.706 -34.125 4.581 1636.050706 5.73 0.286 0.500 0.267 0.593 351.160 310.000 6.948 3 - 950000 95000.00 39.544 -36.058 3.486 1663.853461 4.55 0.357 0.545 0.289 1.020 358.765 310.000 7.403 3 - 960000 96000.00 31.296 -35.283 -3.987 1683.653414 5.13 0.286 0.667 0.303 0.853 283.932 310.000 7.203 3 - 970000 97000.00 43.843 -32.667 11.176 1701.250225 4.49 0.143 0.818 0.459 0.492 397.768 310.000 7.352 3 - 980000 98000.00 27.674 -24.907 2.766 1706.707097 5.60 0.214 0.667 0.258 0.465 251.073 310.000 7.452 3 - 990000 99000.00 34.837 -32.048 2.790 1714.553751 4.49 0.214 0.750 0.371 1.175 316.064 310.000 7.274 3 - 1000000 100000.00 27.293 -38.553 -11.260 1722.515726 5.52 0.143 0.846 0.371 0.453 247.613 310.000 6.830 3