X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_MD_GB005.stat;fp=examples%2Funres%2FMD%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_MD_GB005.stat;h=4cc0b2f156e4a36e2ec2857e9f13f4ab7b4a4c5e;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/Berendsen/ff_gab/outputs/1L2Y_MD_GB005.stat b/examples/unres/MD/Berendsen/ff_gab/outputs/1L2Y_MD_GB005.stat new file mode 100644 index 0000000..4cc0b2f --- /dev/null +++ b/examples/unres/MD/Berendsen/ff_gab/outputs/1L2Y_MD_GB005.stat @@ -0,0 +1,101 @@ + 0 0.00 34.855 22.474 57.329 12.87 0.000 NaN NaN 0.956 316.222 300.000 15.552 5 + 10000 2000.00 24.546 -19.894 4.652 9.66 0.071 0.500 0.136 1.817 222.691 300.000 13.621 5 + 20000 4000.00 31.032 -42.403 -11.371 4.42 0.143 0.867 0.409 1.932 281.537 300.000 7.172 5 + 30000 6000.00 32.318 -33.311 -0.993 6.31 0.071 0.900 0.200 2.214 293.202 300.000 7.827 5 + 40000 8000.00 27.189 -33.354 -6.165 5.09 0.143 0.833 0.273 0.728 246.677 300.000 7.316 5 + 50000 10000.00 32.043 -36.479 -4.437 5.10 0.143 0.714 0.344 3.045 290.708 300.000 7.781 5 + 60000 12000.00 29.421 -21.634 7.787 5.20 0.143 0.667 0.295 2.099 266.922 300.000 7.429 5 + 70000 14000.00 23.877 -32.481 -8.604 4.61 0.214 0.571 0.227 1.914 216.622 300.000 7.669 5 + 80000 16000.00 30.811 -29.298 1.513 4.64 0.286 0.429 0.429 0.792 279.531 300.000 7.547 5 + 90000 18000.00 29.435 -37.716 -8.280 5.79 0.214 0.727 0.368 0.898 267.053 300.000 6.927 5 + 100000 20000.00 24.629 -31.664 -7.036 4.84 0.214 0.625 0.386 1.586 223.443 300.000 7.465 5 + 110000 22000.00 33.073 -25.923 7.151 4.76 0.286 0.556 0.449 1.130 300.058 300.000 7.504 5 + 120000 24000.00 34.490 -21.269 13.220 5.06 0.214 0.769 0.395 2.269 312.907 300.000 7.599 5 + 130000 26000.00 36.046 -23.233 12.814 3.22 0.357 0.583 0.307 2.696 327.031 300.000 6.893 5 + 140000 28000.00 30.280 -31.836 -1.556 5.38 0.214 0.750 0.337 1.264 274.713 300.000 7.489 5 + 150000 30000.00 33.033 -31.386 1.647 4.91 0.357 0.583 0.477 2.517 299.692 300.000 6.920 5 + 160000 32000.00 33.470 -37.990 -4.520 4.92 0.214 0.625 0.222 3.233 303.661 300.000 7.011 5 + 170000 34000.00 28.867 -28.779 0.087 6.76 0.000 1.000 0.235 1.716 261.892 300.000 8.141 5 + 180000 36000.00 31.690 -24.527 7.162 5.42 0.071 0.875 0.318 1.968 287.506 300.000 7.453 5 + 190000 38000.00 28.002 -41.802 -13.801 5.34 0.357 0.583 0.239 1.718 254.046 300.000 6.911 5 + 200000 40000.00 33.622 -33.482 0.140 5.34 0.286 0.667 0.189 2.625 305.040 300.000 6.772 5 + 210000 42000.00 28.235 -39.527 -11.291 6.97 0.286 0.692 0.245 0.839 256.167 300.000 7.791 5 + 220000 44000.00 33.808 -28.625 5.183 7.12 0.071 0.833 0.189 0.867 306.726 300.000 7.707 5 + 230000 46000.00 32.613 -39.089 -6.476 2.60 0.357 0.545 0.289 1.818 295.881 300.000 6.403 5 + 240000 48000.00 31.977 -45.110 -13.133 2.75 0.357 0.444 0.338 1.033 290.110 300.000 6.833 5 + 250000 50000.00 28.689 -38.095 -9.406 2.73 0.357 0.643 0.250 1.929 260.277 300.000 6.704 5 + 260000 52000.00 25.440 -40.438 -14.998 7.00 0.286 0.600 0.186 2.269 230.809 300.000 7.795 5 + 270000 54000.00 34.715 -30.986 3.729 4.80 0.286 0.667 0.193 4.347 314.951 300.000 7.747 5 + 280000 56000.00 27.955 -38.201 -10.246 3.38 0.429 0.400 0.173 1.237 253.622 300.000 8.076 5 + 290000 58000.00 27.274 -35.753 -8.479 4.09 0.143 0.800 0.359 1.245 247.443 300.000 7.007 5 + 300000 60000.00 32.280 -34.814 -2.534 3.30 0.286 0.714 0.325 2.189 292.860 300.000 6.697 5 + 310000 62000.00 28.031 -24.475 3.557 6.04 0.214 0.727 0.260 1.605 254.316 300.000 7.109 5 + 320000 64000.00 24.967 -30.155 -5.189 5.70 0.214 0.700 0.314 2.181 226.512 300.000 7.728 5 + 330000 66000.00 36.798 -29.239 7.559 10.63 0.000 1.000 0.227 1.462 333.848 300.000 13.809 5 + 340000 68000.00 28.093 -28.511 -0.418 4.66 0.214 0.571 0.286 1.248 254.874 300.000 7.407 5 + 350000 70000.00 29.029 -30.172 -1.143 3.25 0.143 0.600 0.182 1.834 263.367 300.000 7.117 5 + 360000 72000.00 30.943 -30.927 0.016 4.24 0.143 0.800 0.227 1.500 280.728 300.000 7.363 5 + 370000 74000.00 33.599 -42.523 -8.924 5.71 0.071 0.875 0.466 1.668 304.830 300.000 6.806 5 + 380000 76000.00 23.677 -38.314 -14.637 4.72 0.357 0.643 0.328 2.822 214.806 300.000 7.307 5 + 390000 78000.00 25.485 -35.259 -9.774 5.47 0.143 0.818 0.384 2.119 231.211 300.000 7.184 5 + 400000 80000.00 30.520 -38.910 -8.390 5.22 0.286 0.667 0.273 0.933 276.897 300.000 7.140 5 + 410000 82000.00 28.204 -21.666 6.538 4.74 0.286 0.556 0.293 1.337 255.878 300.000 7.599 5 + 420000 84000.00 23.485 -23.700 -0.215 5.49 0.214 0.700 0.400 2.405 213.068 300.000 8.108 5 + 430000 86000.00 22.948 -33.075 -10.126 5.36 0.286 0.600 0.341 2.138 208.198 300.000 7.655 5 + 440000 88000.00 30.503 -34.314 -3.811 5.76 0.143 0.833 0.326 1.391 276.743 300.000 6.716 5 + 450000 90000.00 27.494 -37.191 -9.697 5.50 0.143 0.667 0.159 0.864 249.439 300.000 9.395 5 + 460000 92000.00 27.752 -30.593 -2.842 4.84 0.143 0.667 0.189 2.212 251.777 300.000 7.550 5 + 470000 94000.00 22.541 -39.847 -17.305 5.83 0.214 0.625 0.193 1.158 204.507 300.000 8.376 5 + 480000 96000.00 27.059 -37.644 -10.585 5.34 0.286 0.636 0.331 1.174 245.496 300.000 7.100 5 + 490000 98000.00 31.892 -20.877 11.014 4.41 0.071 0.667 0.136 2.543 289.338 300.000 8.343 5 + 500000 100000.00 37.881 -24.987 12.893 6.68 0.071 0.857 0.273 1.637 343.675 300.000 7.464 5 + 510000 102000.00 30.337 -30.315 0.022 5.92 0.286 0.636 0.194 0.922 275.232 300.000 7.104 5 + 520000 104000.00 26.364 -26.765 -0.402 5.13 0.357 0.375 0.176 2.392 239.185 300.000 8.771 5 + 530000 106000.00 30.293 -30.529 -0.236 5.73 0.143 0.800 0.255 1.357 274.833 300.000 6.965 5 + 540000 108000.00 27.874 -42.062 -14.188 4.27 0.214 0.667 0.303 1.135 252.887 300.000 7.267 5 + 550000 110000.00 20.076 -12.325 7.750 5.27 0.071 0.833 0.273 1.496 182.137 300.000 7.909 5 + 560000 112000.00 33.093 -43.536 -10.443 2.27 0.429 0.500 0.250 1.473 300.240 300.000 6.735 5 + 570000 114000.00 34.191 -23.398 10.793 7.70 0.214 0.500 0.197 2.504 310.198 300.000 9.007 5 + 580000 116000.00 30.079 -32.884 -2.805 3.50 0.286 0.556 0.268 2.298 272.894 300.000 6.881 5 + 590000 118000.00 35.326 -37.996 -2.671 2.76 0.286 0.636 0.277 2.738 320.491 300.000 7.208 5 + 600000 120000.00 28.001 -29.839 -1.838 6.23 0.143 0.600 0.245 2.006 254.039 300.000 8.486 5 + 610000 122000.00 29.769 -31.323 -1.555 3.23 0.286 0.692 0.276 1.520 270.077 300.000 7.224 5 + 620000 124000.00 31.258 -29.556 1.702 6.30 0.071 0.875 0.216 1.017 283.592 300.000 7.976 5 + 630000 126000.00 37.591 -38.880 -1.289 6.55 0.214 0.667 0.308 2.234 341.043 300.000 6.697 5 + 640000 128000.00 29.854 -24.830 5.024 5.39 0.143 0.778 0.338 1.555 270.850 300.000 6.870 5 + 650000 130000.00 29.922 -28.332 1.590 8.70 0.000 1.000 0.205 2.209 271.470 300.000 10.889 5 + 660000 132000.00 20.514 -32.866 -12.352 3.07 0.286 0.636 0.256 1.741 186.118 300.000 7.513 5 + 670000 134000.00 25.293 -34.375 -9.082 3.43 0.214 0.667 0.177 1.898 229.473 300.000 7.607 5 + 680000 136000.00 29.478 -33.626 -4.148 3.19 0.214 0.500 0.144 2.297 267.441 300.000 7.456 5 + 690000 138000.00 29.220 -23.601 5.619 6.12 0.214 0.700 0.214 2.199 265.099 300.000 9.187 5 + 700000 140000.00 26.508 -30.636 -4.128 6.06 0.357 0.545 0.219 1.307 240.497 300.000 7.790 5 + 710000 142000.00 36.633 -40.709 -4.076 3.10 0.357 0.688 0.284 2.098 332.353 300.000 6.788 5 + 720000 144000.00 26.628 -32.687 -6.060 3.48 0.429 0.500 0.345 1.086 241.580 300.000 6.870 5 + 730000 146000.00 22.561 -37.209 -14.647 4.90 0.214 0.727 0.355 1.712 204.689 300.000 7.263 5 + 740000 148000.00 30.101 -27.764 2.337 4.60 0.214 0.625 0.222 2.221 273.093 300.000 8.026 5 + 750000 150000.00 28.416 -34.698 -6.282 3.51 0.357 0.583 0.330 2.191 257.801 300.000 7.393 5 + 760000 152000.00 27.205 -30.103 -2.898 4.64 0.214 0.667 0.197 2.409 246.815 300.000 7.675 5 + 770000 154000.00 24.151 -27.884 -3.734 5.53 0.214 0.625 0.500 2.265 219.106 300.000 7.108 5 + 780000 156000.00 27.831 -24.814 3.017 6.18 0.143 0.750 0.267 2.228 252.498 300.000 7.741 5 + 790000 158000.00 32.090 -36.199 -4.110 4.55 0.143 0.778 0.389 1.191 291.135 300.000 8.160 5 + 800000 160000.00 39.284 -29.764 9.520 5.44 0.214 0.727 0.438 2.355 356.407 300.000 7.316 5 + 810000 162000.00 25.712 -34.886 -9.173 5.28 0.143 0.800 0.305 2.838 233.276 300.000 6.759 5 + 820000 164000.00 34.512 -21.015 13.497 5.65 0.357 0.643 0.360 2.967 313.114 300.000 6.498 5 + 830000 166000.00 28.083 -35.175 -7.092 3.84 0.214 0.571 0.299 1.201 254.788 300.000 8.020 5 + 840000 168000.00 24.978 -33.789 -8.810 4.15 0.357 0.615 0.283 1.795 226.617 300.000 7.447 5 + 850000 170000.00 26.974 -14.988 11.986 4.68 0.214 0.250 0.273 2.281 244.724 300.000 9.224 5 + 860000 172000.00 32.564 -34.736 -2.172 5.11 0.214 0.625 0.318 1.678 295.436 300.000 7.680 5 + 870000 174000.00 28.883 -34.495 -5.612 4.53 0.143 0.600 0.173 2.088 262.038 300.000 7.522 5 + 880000 176000.00 27.948 -42.330 -14.382 5.45 0.143 0.818 0.335 1.727 253.562 300.000 6.961 5 + 890000 178000.00 27.479 -32.640 -5.161 5.82 0.286 0.636 0.368 1.405 249.301 300.000 6.928 5 + 900000 180000.00 28.007 -34.456 -6.450 5.35 0.143 0.800 0.223 1.109 254.090 300.000 7.678 5 + 910000 182000.00 35.311 -10.098 25.213 5.49 0.357 0.375 0.165 2.097 320.360 300.000 8.491 5 + 920000 184000.00 30.868 -38.244 -7.376 6.24 0.214 0.750 0.235 1.019 280.055 300.000 7.406 5 + 930000 186000.00 26.720 -33.238 -6.518 3.46 0.286 0.556 0.394 0.635 242.417 300.000 6.969 5 + 940000 188000.00 35.218 -28.993 6.225 6.85 0.143 0.857 0.269 1.490 319.517 300.000 7.721 5 + 950000 190000.00 30.434 -25.515 4.919 4.39 0.214 0.400 0.218 1.873 276.112 300.000 8.524 5 + 960000 192000.00 28.154 -39.298 -11.144 4.23 0.214 0.667 0.424 1.365 255.428 300.000 7.453 5 + 970000 194000.00 34.374 -30.851 3.523 4.53 0.286 0.500 0.375 1.642 311.859 300.000 7.652 5 + 980000 196000.00 25.376 -29.882 -4.507 5.12 0.143 0.857 0.383 2.069 230.221 300.000 6.805 5 + 990000 198000.00 31.135 -36.629 -5.494 3.01 0.286 0.667 0.341 0.912 282.472 300.000 6.682 5 + 1000000 200000.00 26.761 -43.780 -17.019 2.70 0.571 0.600 0.334 1.473 242.786 300.000 6.989 5