X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FREMD%2FBerendsen%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB013.stat;fp=examples%2Funres%2FREMD%2FBerendsen%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB013.stat;h=540c81a58ede1d44b9a774e585fd72d7e5f4886e;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/Berendsen/ff_1l2y/outputs/1L2Y_REMD_GB013.stat b/examples/unres/REMD/Berendsen/ff_1l2y/outputs/1L2Y_REMD_GB013.stat new file mode 100644 index 0000000..540c81a --- /dev/null +++ b/examples/unres/REMD/Berendsen/ff_1l2y/outputs/1L2Y_REMD_GB013.stat @@ -0,0 +1,101 @@ + 0 0.00 37.698 112.708 150.406 12.87 0.000 NaN NaN 4.850 342.015 380.000 15.552 13 + 10000 2000.00 42.468 10.593 53.061 8.72 0.143 0.500 0.170 0.420 385.294 380.000 11.328 13 + 20000 4000.00 43.023 12.947 55.970 5.61 0.143 0.600 0.318 0.338 390.326 380.000 7.352 13 + 30000 6000.00 35.324 3.487 38.811 5.77 0.143 0.750 0.392 0.224 320.480 380.000 8.705 13 + 40000 8000.00 35.764 24.426 60.190 8.45 0.000 NaN NaN 1.151 324.469 380.000 11.432 13 + 50000 10000.00 36.862 -11.837 25.024 3.78 0.214 0.667 0.222 0.510 334.430 380.000 7.800 13 + 60000 12000.00 40.555 10.544 51.099 5.36 0.071 0.667 0.303 0.610 367.936 380.000 8.084 13 + 70000 14000.00 33.679 -8.139 25.540 6.78 0.143 0.714 0.299 0.318 305.557 380.000 7.938 13 + 80000 16000.00 39.780 0.565 40.345 4.57 0.071 0.750 0.182 0.233 360.904 380.000 8.470 13 + 90000 18000.00 34.750 13.614 48.365 7.94 0.071 0.800 0.291 0.539 315.274 380.000 9.917 13 + 100000 20000.00 36.291 17.790 54.082 7.14 0.071 0.667 0.288 0.616 329.255 380.000 9.398 13 + 110000 22000.00 38.597 15.726 54.323 4.71 0.071 0.667 0.288 0.942 350.171 370.000 8.148 13 + 120000 24000.00 38.271 4.761 43.032 5.41 0.071 0.800 0.164 0.971 347.211 370.000 9.894 13 + 130000 26000.00 31.229 8.820 40.049 5.36 0.000 1.000 0.227 0.621 283.324 370.000 8.986 13 + 140000 28000.00 42.479 13.184 55.664 8.03 0.000 1.000 0.136 0.394 385.395 370.000 9.998 13 + 150000 30000.00 41.796 15.240 57.036 6.69 0.143 0.500 0.205 0.554 379.196 370.000 8.350 13 + 160000 32000.00 40.826 11.513 52.339 7.62 0.000 1.000 0.136 1.126 370.390 370.000 11.441 13 + 170000 34000.00 39.630 2.444 42.075 4.87 0.214 0.727 0.463 0.666 359.545 370.000 8.111 13 + 180000 36000.00 41.671 9.732 51.402 7.38 0.000 1.000 0.182 0.535 378.058 370.000 11.043 13 + 190000 38000.00 37.391 11.564 48.955 5.62 0.071 0.750 0.216 0.528 339.228 370.000 9.394 13 + 200000 40000.00 37.730 7.062 44.792 5.39 0.000 1.000 0.409 0.567 342.308 370.000 6.953 13 + 210000 42000.00 34.388 -3.562 30.827 4.04 0.143 0.778 0.399 0.719 311.990 360.000 7.431 13 + 220000 44000.00 26.198 1.441 27.639 5.23 0.071 0.857 0.487 0.238 237.682 360.000 8.388 13 + 230000 46000.00 32.499 7.032 39.530 5.57 0.143 0.833 0.386 0.557 294.847 360.000 7.522 13 + 240000 48000.00 41.094 14.060 55.153 6.28 0.071 0.500 0.159 0.489 372.825 360.000 10.395 13 + 250000 50000.00 40.581 13.453 54.034 8.82 0.071 0.800 0.164 1.173 368.170 360.000 11.484 13 + 260000 52000.00 36.338 0.836 37.173 7.14 0.143 0.600 0.173 0.563 329.673 360.000 10.503 13 + 270000 54000.00 29.395 -1.232 28.163 6.49 0.071 0.800 0.209 0.560 266.686 360.000 8.807 13 + 280000 56000.00 35.833 -3.735 32.098 4.25 0.071 0.750 0.239 0.342 325.098 360.000 7.729 13 + 290000 58000.00 40.594 6.316 46.910 4.79 0.071 0.500 0.136 0.610 368.288 360.000 8.320 13 + 300000 60000.00 28.694 0.135 28.830 5.80 0.071 0.750 0.273 0.314 260.328 360.000 9.151 13 + 310000 62000.00 35.286 4.768 40.054 8.07 0.143 0.333 0.152 0.877 320.136 350.000 11.144 13 + 320000 64000.00 38.731 1.498 40.230 5.19 0.143 0.750 0.449 0.210 351.392 350.000 7.903 13 + 330000 66000.00 35.858 -0.604 35.254 5.09 0.071 0.750 0.227 0.317 325.318 350.000 9.804 13 + 340000 68000.00 34.342 -1.197 33.145 6.24 0.143 0.714 0.318 0.486 311.568 350.000 7.395 13 + 350000 70000.00 32.879 -4.260 28.619 4.06 0.143 0.667 0.417 0.281 298.293 350.000 7.663 13 + 360000 72000.00 38.209 -5.015 33.194 5.99 0.143 0.778 0.167 0.339 346.656 350.000 9.523 13 + 370000 74000.00 37.563 3.383 40.946 5.70 0.000 1.000 0.218 0.439 340.793 350.000 8.875 13 + 380000 76000.00 37.701 4.854 42.555 6.69 0.000 1.000 0.182 0.478 342.042 350.000 9.741 13 + 390000 78000.00 33.731 -0.667 33.064 5.98 0.000 1.000 0.239 0.443 306.028 350.000 7.982 13 + 400000 80000.00 34.457 -8.491 25.966 5.41 0.071 0.889 0.278 0.246 312.609 350.000 8.457 13 + 410000 82000.00 33.642 -5.304 28.338 6.17 0.143 0.714 0.422 0.550 305.220 340.000 7.572 13 + 420000 84000.00 33.923 0.645 34.569 7.50 0.143 0.667 0.250 0.599 307.771 340.000 9.055 13 + 430000 86000.00 30.556 2.754 33.310 6.98 0.071 0.000 0.136 0.682 277.220 340.000 8.851 13 + 440000 88000.00 43.731 3.688 47.418 4.09 0.071 0.833 0.326 0.623 396.747 340.000 8.747 13 + 450000 90000.00 28.977 -9.729 19.248 7.96 0.071 0.833 0.250 0.251 262.895 340.000 8.338 13 + 460000 92000.00 36.623 4.317 40.939 6.41 0.143 0.667 0.189 0.466 332.259 340.000 9.695 13 + 470000 94000.00 37.031 -1.740 35.292 4.59 0.214 0.400 0.291 1.034 335.967 340.000 7.994 13 + 480000 96000.00 32.506 -3.772 28.734 5.77 0.214 0.500 0.182 0.529 294.911 340.000 8.635 13 + 490000 98000.00 40.004 -2.335 37.669 5.48 0.071 0.750 0.216 0.645 362.936 340.000 7.829 13 + 500000 100000.00 45.515 -2.913 42.602 6.42 0.000 1.000 0.318 0.545 412.934 340.000 8.122 13 + 510000 102000.00 28.958 -5.443 23.515 6.71 0.071 0.000 0.136 0.190 262.719 330.000 10.163 13 + 520000 104000.00 32.598 4.309 36.906 5.17 0.143 0.600 0.291 0.471 295.742 330.000 7.678 13 + 530000 106000.00 39.542 -13.857 25.685 5.80 0.286 0.750 0.284 0.414 358.744 330.000 7.199 13 + 540000 108000.00 32.345 -1.698 30.647 6.60 0.071 0.909 0.318 0.348 293.448 330.000 7.195 13 + 550000 110000.00 34.749 14.209 48.958 5.39 0.143 0.500 0.193 0.527 315.257 330.000 8.975 13 + 560000 112000.00 36.221 5.954 42.174 8.16 0.143 0.500 0.159 0.829 328.614 330.000 10.300 13 + 570000 114000.00 38.828 -5.323 33.505 3.98 0.071 0.889 0.268 1.134 352.269 330.000 7.243 13 + 580000 116000.00 39.564 -16.756 22.808 3.57 0.071 0.750 0.170 0.316 358.943 330.000 8.185 13 + 590000 118000.00 29.102 -6.596 22.506 6.47 0.286 0.600 0.277 0.576 264.028 330.000 7.226 13 + 600000 120000.00 31.784 -4.129 27.656 5.41 0.071 0.929 0.383 0.558 288.365 330.000 6.682 13 + 610000 122000.00 35.124 -8.205 26.919 3.80 0.143 0.714 0.227 0.685 318.665 320.000 7.578 13 + 620000 124000.00 30.352 -19.018 11.334 4.12 0.286 0.600 0.282 0.317 275.373 320.000 7.120 13 + 630000 126000.00 30.974 -6.456 24.518 4.53 0.143 0.714 0.273 0.434 281.017 320.000 7.263 13 + 640000 128000.00 30.272 -10.589 19.682 7.22 0.143 0.846 0.273 1.480 274.641 320.000 6.673 13 + 650000 130000.00 47.290 -9.709 37.581 5.44 0.214 0.667 0.217 0.813 429.037 320.000 7.334 13 + 660000 132000.00 29.180 -18.041 11.139 4.63 0.071 0.909 0.355 0.480 264.738 320.000 6.865 13 + 670000 134000.00 30.666 -11.687 18.979 4.77 0.071 0.923 0.297 0.653 278.219 320.000 6.473 13 + 680000 136000.00 29.266 -9.967 19.299 6.26 0.143 0.333 0.152 0.458 265.517 320.000 9.271 13 + 690000 138000.00 34.165 -15.795 18.370 4.52 0.357 0.500 0.245 0.825 309.964 320.000 7.605 13 + 700000 140000.00 28.250 -5.192 23.059 4.16 0.143 0.500 0.205 0.522 256.301 320.000 7.576 13 + 710000 142000.00 29.854 -28.708 1.145 4.84 0.286 0.600 0.182 0.844 270.847 310.000 8.536 13 + 720000 144000.00 31.880 -21.926 9.955 2.71 0.286 0.636 0.273 0.467 289.235 310.000 6.822 13 + 730000 146000.00 34.800 -30.160 4.640 2.69 0.429 0.600 0.294 0.631 315.727 310.000 6.750 13 + 740000 148000.00 23.050 -22.585 0.465 2.68 0.286 0.714 0.279 0.675 209.118 310.000 6.642 13 + 750000 150000.00 30.570 -29.475 1.095 4.10 0.286 0.692 0.283 0.793 277.348 310.000 6.500 13 + 760000 152000.00 38.956 -19.475 19.481 3.27 0.357 0.643 0.273 0.576 353.430 310.000 6.666 13 + 770000 154000.00 36.269 -12.382 23.887 3.40 0.143 0.600 0.218 0.680 329.047 310.000 8.069 13 + 780000 156000.00 31.621 -17.701 13.920 3.37 0.214 0.700 0.359 0.476 286.880 310.000 7.326 13 + 790000 158000.00 29.115 -21.800 7.315 2.99 0.429 0.333 0.242 0.580 264.144 310.000 7.503 13 + 800000 160000.00 27.269 -20.969 6.300 3.05 0.286 0.600 0.450 0.511 247.394 310.000 7.248 13 + 810000 162000.00 30.543 -20.670 9.873 2.64 0.357 0.545 0.401 0.624 277.104 320.000 6.973 13 + 820000 164000.00 33.878 3.103 36.981 5.78 0.000 1.000 0.182 0.260 307.362 320.000 9.874 13 + 830000 166000.00 29.125 -2.342 26.783 4.60 0.143 0.600 0.364 0.237 264.236 320.000 7.726 13 + 840000 168000.00 34.021 -12.117 21.903 5.39 0.286 0.333 0.174 0.334 308.653 320.000 8.686 13 + 850000 170000.00 34.348 -6.217 28.132 3.70 0.071 0.800 0.400 0.788 311.625 320.000 7.264 13 + 860000 172000.00 32.096 -24.401 7.695 3.60 0.500 0.533 0.264 0.608 291.195 320.000 6.926 13 + 870000 174000.00 42.019 -16.281 25.738 5.23 0.000 1.000 0.278 0.585 381.220 320.000 7.552 13 + 880000 176000.00 31.536 -15.033 16.503 5.21 0.143 0.778 0.247 0.278 286.115 320.000 7.682 13 + 890000 178000.00 34.021 -7.971 26.049 5.21 0.143 0.667 0.333 0.349 308.652 320.000 8.675 13 + 900000 180000.00 35.063 -14.258 20.805 5.16 0.214 0.571 0.175 0.391 318.110 320.000 8.913 13 + 910000 182000.00 29.016 -5.751 23.265 6.27 0.143 0.600 0.155 0.417 263.245 310.000 9.134 13 + 920000 184000.00 29.051 -21.939 7.112 4.31 0.286 0.636 0.335 0.995 263.566 310.000 6.684 13 + 930000 186000.00 35.488 -19.636 15.852 6.04 0.071 0.875 0.233 0.257 321.966 310.000 7.493 13 + 940000 188000.00 33.774 -20.983 12.791 3.27 0.143 0.600 0.191 0.333 306.416 310.000 7.671 13 + 950000 190000.00 29.833 -22.597 7.235 2.18 0.357 0.643 0.276 0.195 270.658 310.000 6.968 13 + 960000 192000.00 37.464 -19.774 17.690 6.55 0.357 0.500 0.177 0.821 339.895 310.000 9.404 13 + 970000 194000.00 25.096 -21.746 3.350 3.51 0.286 0.714 0.360 1.245 227.685 310.000 6.591 13 + 980000 196000.00 25.393 -24.368 1.025 2.88 0.286 0.556 0.308 0.429 230.381 310.000 6.751 13 + 990000 198000.00 32.209 -15.817 16.392 2.70 0.214 0.727 0.364 0.575 292.218 310.000 6.856 13 + 1000000 200000.00 40.786 -20.333 20.453 3.58 0.214 0.786 0.399 0.359 370.032 310.000 6.809 13