X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2FNose_Hoover%2Fff_gab%2Foutputs%2F1L2Y_MD_GB001.stat;fp=examples%2Funres%2FMD%2FNose_Hoover%2Fff_gab%2Foutputs%2F1L2Y_MD_GB001.stat;h=08087ab7dfe4e5fd60a1babf63ac738f0afe27be;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/Nose_Hoover/ff_gab/outputs/1L2Y_MD_GB001.stat b/examples/unres/MD/Nose_Hoover/ff_gab/outputs/1L2Y_MD_GB001.stat new file mode 100644 index 0000000..08087ab --- /dev/null +++ b/examples/unres/MD/Nose_Hoover/ff_gab/outputs/1L2Y_MD_GB001.stat @@ -0,0 +1,101 @@ + 0 0.00 30.401 22.474 52.875 0.000000 12.87 0.000 NaN NaN 0.956 275.816 300.000 15.552 1 + 10000 1000.00 36.345 -25.800 10.545 38.803696 6.25 0.000 1.000 0.394 0.510 329.740 300.000 8.581 1 + 20000 2000.00 30.622 -37.920 -7.298 52.541894 6.76 0.143 0.833 0.273 0.905 277.821 300.000 7.285 1 + 30000 3000.00 39.718 -40.926 -1.208 59.700174 4.95 0.214 0.700 0.286 0.868 360.342 300.000 7.429 1 + 40000 4000.00 25.449 -35.453 -10.004 78.750221 5.32 0.214 0.786 0.380 0.980 230.887 300.000 6.802 1 + 50000 5000.00 31.763 -31.476 0.286 100.527835 4.72 0.214 0.667 0.253 1.760 288.168 300.000 7.361 1 + 60000 6000.00 30.395 -29.953 0.442 103.599497 5.40 0.214 0.700 0.382 0.692 275.756 300.000 6.892 1 + 70000 7000.00 35.295 -33.986 1.310 115.993021 6.12 0.143 0.833 0.235 0.813 320.215 300.000 7.815 1 + 80000 8000.00 36.458 -31.289 5.169 135.081806 7.42 0.143 0.750 0.210 0.684 330.763 300.000 8.331 1 + 90000 9000.00 39.197 -38.631 0.566 145.179222 5.98 0.143 0.800 0.232 0.784 355.616 300.000 8.095 1 + 100000 10000.00 37.122 -37.180 -0.058 146.191822 5.07 0.000 1.000 0.239 1.092 336.788 300.000 7.968 1 + 110000 11000.00 32.480 -42.601 -10.120 154.479534 6.20 0.071 0.889 0.232 0.317 294.677 300.000 7.470 1 + 120000 12000.00 37.956 -35.804 2.153 157.831818 5.31 0.071 0.900 0.223 0.460 344.360 300.000 7.836 1 + 130000 13000.00 36.163 -34.889 1.274 171.170472 6.56 0.143 0.750 0.222 0.542 328.088 300.000 7.607 1 + 140000 14000.00 31.193 -36.592 -5.399 177.075595 5.61 0.000 1.000 0.182 0.391 282.998 300.000 8.720 1 + 150000 15000.00 41.218 -27.277 13.941 187.562326 6.59 0.071 0.833 0.250 0.726 373.949 300.000 7.759 1 + 160000 16000.00 35.929 -34.484 1.445 208.118548 6.01 0.143 0.750 0.210 0.738 325.968 300.000 8.606 1 + 170000 17000.00 28.040 -38.949 -10.909 218.488261 5.95 0.214 0.750 0.227 0.658 254.396 300.000 7.701 1 + 180000 18000.00 34.822 -39.562 -4.740 223.201348 4.88 0.286 0.500 0.188 0.748 315.919 300.000 7.972 1 + 190000 19000.00 31.672 -47.019 -15.347 230.059659 3.05 0.286 0.600 0.191 0.651 287.347 300.000 7.254 1 + 200000 20000.00 33.286 -38.973 -5.688 253.998328 3.60 0.214 0.727 0.264 2.132 301.987 300.000 6.906 1 + 210000 21000.00 32.581 -46.956 -14.374 267.221430 3.89 0.214 0.769 0.350 1.059 295.594 300.000 6.598 1 + 220000 22000.00 24.972 -43.236 -18.264 276.781175 1.66 0.214 0.750 0.269 0.554 226.560 300.000 6.738 1 + 230000 23000.00 31.746 -32.797 -1.051 281.229194 2.23 0.500 0.364 0.252 0.512 288.015 300.000 7.225 1 + 240000 24000.00 33.951 -40.529 -6.578 286.489173 2.85 0.357 0.545 0.331 0.617 308.020 300.000 6.860 1 + 250000 25000.00 35.509 -39.400 -3.891 303.722446 4.61 0.143 0.714 0.208 0.538 322.153 300.000 7.271 1 + 260000 26000.00 38.762 -31.180 7.582 316.828639 4.93 0.286 0.556 0.268 0.476 351.673 300.000 7.104 1 + 270000 27000.00 35.357 -47.636 -12.279 337.059936 2.81 0.286 0.556 0.379 1.303 320.778 300.000 6.826 1 + 280000 28000.00 45.652 -50.024 -4.371 344.863304 2.46 0.286 0.556 0.369 0.607 414.181 300.000 6.613 1 + 290000 29000.00 26.823 -42.114 -15.291 362.463567 2.74 0.214 0.700 0.245 0.659 243.353 300.000 7.076 1 + 300000 30000.00 38.121 -39.843 -1.722 369.762222 2.47 0.357 0.545 0.335 0.676 345.855 300.000 6.950 1 + 310000 31000.00 24.830 -48.875 -24.045 403.636468 3.59 0.429 0.600 0.327 0.542 225.274 300.000 6.981 1 + 320000 32000.00 33.750 -47.519 -13.770 423.347476 3.52 0.357 0.667 0.200 0.457 306.193 300.000 6.892 1 + 330000 33000.00 30.839 -43.491 -12.652 428.526876 6.81 0.357 0.615 0.210 0.398 279.786 300.000 7.348 1 + 340000 34000.00 39.961 -35.770 4.190 430.530894 7.91 0.286 0.500 0.216 0.482 362.546 300.000 9.114 1 + 350000 35000.00 34.748 -28.126 6.622 454.168015 4.08 0.357 0.545 0.227 1.214 315.252 300.000 7.461 1 + 360000 36000.00 33.289 -41.318 -8.029 473.695779 4.52 0.214 0.727 0.380 0.389 302.018 300.000 7.180 1 + 370000 37000.00 26.351 -32.979 -6.628 484.927790 4.31 0.214 0.700 0.241 0.447 239.071 300.000 7.175 1 + 380000 38000.00 30.402 -52.135 -21.733 496.703750 5.30 0.357 0.688 0.276 0.592 275.821 300.000 6.487 1 + 390000 39000.00 30.725 -35.320 -4.595 497.863105 5.59 0.000 1.000 0.212 0.529 278.749 300.000 7.186 1 + 400000 40000.00 30.985 -38.431 -7.446 512.832628 6.52 0.143 0.778 0.197 0.690 281.110 300.000 7.333 1 + 410000 41000.00 26.865 -52.001 -25.136 515.473374 4.41 0.286 0.692 0.311 0.718 243.733 300.000 6.878 1 + 420000 42000.00 30.723 -46.387 -15.665 515.390003 4.64 0.286 0.733 0.385 0.400 278.733 300.000 6.992 1 + 430000 43000.00 28.586 -37.966 -9.380 532.489246 4.62 0.143 0.714 0.260 1.042 259.347 300.000 7.967 1 + 440000 44000.00 34.341 -35.703 -1.362 556.089821 4.85 0.143 0.667 0.220 0.582 311.561 300.000 7.467 1 + 450000 45000.00 38.146 -33.379 4.767 570.483541 4.34 0.143 0.800 0.259 0.926 346.081 300.000 7.132 1 + 460000 46000.00 35.649 -42.884 -7.235 595.812705 5.34 0.357 0.615 0.395 0.903 323.423 300.000 6.731 1 + 470000 47000.00 42.889 -51.788 -8.899 601.824705 4.96 0.214 0.769 0.280 0.541 389.112 300.000 6.931 1 + 480000 48000.00 30.949 -45.031 -14.082 607.273108 6.83 0.143 0.750 0.307 0.856 280.786 300.000 6.832 1 + 490000 49000.00 43.222 -44.569 -1.347 624.215678 6.44 0.214 0.812 0.284 0.611 392.135 300.000 6.869 1 + 500000 50000.00 31.054 -51.990 -20.936 639.058618 6.83 0.357 0.500 0.200 1.297 281.734 300.000 7.655 1 + 510000 51000.00 42.145 -44.010 -1.864 657.329539 4.14 0.286 0.667 0.208 0.757 382.363 300.000 7.939 1 + 520000 52000.00 32.926 -45.854 -12.928 677.413865 6.46 0.286 0.636 0.207 0.923 298.720 300.000 7.623 1 + 530000 53000.00 37.573 -38.900 -1.327 682.353666 6.55 0.357 0.545 0.190 0.751 340.878 300.000 7.415 1 + 540000 54000.00 28.010 -40.376 -12.366 715.207336 6.25 0.143 0.714 0.253 0.554 254.124 300.000 7.566 1 + 550000 55000.00 36.838 -38.094 -1.256 726.703796 4.75 0.286 0.636 0.277 0.477 334.215 300.000 7.133 1 + 560000 56000.00 36.013 -48.738 -12.725 754.381964 4.41 0.214 0.667 0.343 1.513 326.730 300.000 7.217 1 + 570000 57000.00 32.724 -45.475 -12.751 762.834072 4.74 0.214 0.727 0.273 0.593 296.887 300.000 6.631 1 + 580000 58000.00 32.973 -50.926 -17.953 769.004358 5.54 0.214 0.750 0.280 1.019 299.149 300.000 6.879 1 + 590000 59000.00 40.952 -36.047 4.905 776.335598 5.26 0.214 0.571 0.162 0.804 371.537 300.000 7.557 1 + 600000 60000.00 32.932 -47.853 -14.921 785.522881 6.49 0.214 0.700 0.209 0.719 298.778 300.000 7.268 1 + 610000 61000.00 26.421 -37.700 -11.279 798.488135 7.04 0.214 0.667 0.227 0.972 239.701 300.000 7.878 1 + 620000 62000.00 32.923 -29.256 3.667 826.145715 6.07 0.286 0.636 0.207 0.587 298.693 300.000 7.827 1 + 630000 63000.00 41.329 -42.205 -0.876 839.544574 5.79 0.214 0.786 0.234 1.112 374.958 300.000 7.183 1 + 640000 64000.00 34.941 -41.658 -6.717 857.315865 5.63 0.286 0.714 0.250 1.112 317.007 300.000 6.975 1 + 650000 65000.00 30.124 -34.410 -4.286 859.440725 4.09 0.286 0.667 0.223 0.618 273.303 300.000 7.348 1 + 660000 66000.00 25.880 -32.754 -6.874 876.967978 4.15 0.214 0.750 0.223 1.064 234.800 300.000 7.842 1 + 670000 67000.00 32.393 -40.381 -7.987 879.305586 2.02 0.500 0.364 0.264 0.914 293.888 300.000 7.270 1 + 680000 68000.00 29.698 -40.026 -10.328 892.582243 2.25 0.357 0.444 0.242 0.739 269.436 300.000 7.514 1 + 690000 69000.00 27.965 -39.940 -11.975 900.709434 3.75 0.357 0.583 0.288 1.129 253.715 300.000 6.759 1 + 700000 70000.00 35.489 -38.356 -2.866 905.294982 2.58 0.214 0.700 0.305 1.480 321.976 300.000 7.468 1 + 710000 71000.00 37.243 -38.381 -1.137 920.129396 3.31 0.286 0.636 0.256 0.523 337.891 300.000 6.734 1 + 720000 72000.00 21.168 -40.756 -19.588 935.248404 4.62 0.071 0.857 0.292 0.399 192.051 300.000 7.400 1 + 730000 73000.00 33.669 -32.250 1.419 956.981670 4.61 0.214 0.700 0.227 1.214 305.461 300.000 7.507 1 + 740000 74000.00 41.926 -41.763 0.163 975.890408 4.46 0.429 0.625 0.315 1.164 380.376 300.000 7.209 1 + 750000 75000.00 30.142 -43.057 -12.915 986.747408 3.83 0.143 0.778 0.253 0.918 273.462 300.000 7.667 1 + 760000 76000.00 36.512 -46.651 -10.139 999.080111 4.14 0.071 0.923 0.336 0.586 331.257 300.000 7.477 1 + 770000 77000.00 34.595 -44.231 -9.637 1030.347784 2.82 0.286 0.636 0.293 0.405 313.861 300.000 7.406 1 + 780000 78000.00 25.973 -44.809 -18.836 1063.158444 2.52 0.500 0.562 0.352 1.040 235.640 300.000 6.467 1 + 790000 79000.00 31.148 -45.336 -14.187 1066.557668 3.14 0.429 0.500 0.371 0.372 282.594 300.000 7.030 1 + 800000 80000.00 31.038 -49.566 -18.528 1079.315576 3.89 0.214 0.786 0.357 0.816 281.591 300.000 6.695 1 + 810000 81000.00 31.396 -33.430 -2.034 1081.233680 3.28 0.429 0.400 0.200 0.578 284.841 300.000 7.082 1 + 820000 82000.00 35.309 -38.967 -3.657 1086.254608 3.67 0.429 0.538 0.234 0.545 320.345 300.000 6.892 1 + 830000 83000.00 27.294 -30.311 -3.017 1085.669794 3.12 0.286 0.692 0.280 0.619 247.627 300.000 7.011 1 + 840000 84000.00 34.690 -43.090 -8.400 1106.641029 3.80 0.357 0.615 0.416 0.678 314.729 300.000 6.603 1 + 850000 85000.00 36.174 -39.604 -3.430 1125.422443 3.45 0.357 0.615 0.245 0.716 328.188 300.000 6.753 1 + 860000 86000.00 36.016 -45.315 -9.299 1133.095663 3.43 0.286 0.667 0.277 1.270 326.756 300.000 6.572 1 + 870000 87000.00 29.600 -40.280 -10.680 1138.385363 3.92 0.286 0.600 0.209 0.676 268.544 300.000 7.734 1 + 880000 88000.00 37.905 -36.607 1.297 1149.090534 2.41 0.286 0.556 0.187 0.506 343.891 300.000 7.018 1 + 890000 89000.00 33.104 -27.231 5.873 1161.440075 5.34 0.143 0.833 0.246 0.887 300.333 300.000 8.139 1 + 900000 90000.00 38.004 -44.328 -6.324 1164.491651 6.83 0.143 0.818 0.252 1.099 344.794 300.000 7.421 1 + 910000 91000.00 35.697 -26.617 9.080 1169.397721 4.54 0.143 0.714 0.169 0.580 323.858 300.000 8.064 1 + 920000 92000.00 35.104 -48.355 -13.251 1183.987635 6.54 0.143 0.778 0.212 0.503 318.480 300.000 7.697 1 + 930000 93000.00 35.867 -43.590 -7.723 1185.593401 6.19 0.286 0.667 0.182 0.583 325.404 300.000 7.741 1 + 940000 94000.00 33.746 -39.895 -6.149 1203.768243 4.18 0.357 0.643 0.292 0.774 306.157 300.000 7.071 1 + 950000 95000.00 30.143 -46.828 -16.684 1206.592318 4.91 0.286 0.556 0.197 0.530 273.477 300.000 7.825 1 + 960000 96000.00 29.310 -37.328 -8.018 1228.126692 5.37 0.214 0.625 0.176 0.341 265.914 300.000 7.854 1 + 970000 97000.00 27.355 -34.067 -6.713 1248.864644 4.73 0.357 0.545 0.215 0.896 248.176 300.000 7.749 1 + 980000 98000.00 27.392 -42.802 -15.409 1257.696666 4.68 0.357 0.500 0.200 1.233 248.519 300.000 7.383 1 + 990000 99000.00 33.097 -39.215 -6.118 1271.479107 2.24 0.500 0.533 0.330 0.748 300.276 300.000 6.839 1 + 1000000 100000.00 30.513 -42.668 -12.154 1272.812099 2.91 0.429 0.647 0.337 0.609 276.834 300.000 6.636 1