X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB008.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB008.stat;h=0000000000000000000000000000000000000000;hp=231b98116bee3ac13751e4885ca3099d09be1fde;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB008.stat b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB008.stat deleted file mode 100644 index 231b981..0000000 --- a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB008.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 34.010 115.434 149.444 12.87 0.000 NaN NaN 4.850 308.559 290.000 15.552 8 - 10000 2000.00 27.286 -35.918 -8.631 3.00 0.214 0.812 0.378 0.450 247.556 290.000 6.617 8 - 20000 4000.00 26.811 -37.541 -10.730 3.55 0.286 0.667 0.341 0.712 243.240 290.000 6.527 8 - 30000 6000.00 25.707 -32.556 -6.849 2.74 0.286 0.667 0.212 0.473 233.225 290.000 7.308 8 - 40000 8000.00 33.141 -19.428 13.713 7.69 0.214 0.625 0.188 0.631 300.672 290.000 8.877 8 - 50000 10000.00 29.149 -32.202 -3.053 2.97 0.357 0.545 0.244 0.753 264.457 290.000 6.634 8 - 60000 12000.00 27.728 -26.105 1.624 3.91 0.143 0.833 0.269 0.335 251.565 290.000 6.861 8 - 70000 14000.00 26.309 -35.368 -9.059 2.83 0.357 0.706 0.369 0.142 238.691 290.000 6.911 8 - 80000 16000.00 30.736 -26.998 3.738 5.44 0.000 1.000 0.392 0.215 278.855 290.000 7.351 8 - 90000 18000.00 26.301 -37.522 -11.221 6.60 0.071 0.909 0.240 0.408 238.618 290.000 7.790 8 - 100000 20000.00 34.655 -32.833 1.822 3.39 0.357 0.545 0.211 0.641 314.405 290.000 7.060 8 - 110000 22000.00 27.246 -39.664 -12.417 3.79 0.214 0.700 0.282 0.514 247.194 270.000 6.295 8 - 120000 24000.00 25.431 -39.452 -14.021 2.93 0.357 0.667 0.242 0.359 230.724 270.000 6.927 8 - 130000 26000.00 27.879 -38.279 -10.400 3.01 0.357 0.706 0.275 0.301 252.936 270.000 6.580 8 - 140000 28000.00 29.471 -38.050 -8.579 3.53 0.429 0.538 0.241 0.580 267.379 270.000 7.210 8 - 150000 30000.00 23.736 -47.891 -24.155 2.71 0.500 0.500 0.289 0.527 215.343 270.000 6.716 8 - 160000 32000.00 25.131 -40.862 -15.731 2.54 0.214 0.786 0.331 0.242 228.000 270.000 6.678 8 - 170000 34000.00 27.876 -28.246 -0.370 3.41 0.286 0.667 0.246 0.514 252.904 270.000 7.067 8 - 180000 36000.00 22.490 -38.688 -16.198 3.00 0.357 0.615 0.185 0.440 204.039 270.000 7.142 8 - 190000 38000.00 33.026 -35.851 -2.825 3.41 0.286 0.667 0.163 0.841 299.631 270.000 7.445 8 - 200000 40000.00 31.073 -42.643 -11.570 2.96 0.357 0.615 0.175 0.529 281.906 270.000 7.392 8 - 210000 42000.00 26.250 -39.350 -13.100 2.77 0.500 0.533 0.239 0.833 238.155 280.000 6.963 8 - 220000 44000.00 28.428 -32.030 -3.602 3.56 0.286 0.692 0.353 0.158 257.911 280.000 6.318 8 - 230000 46000.00 26.919 -45.441 -18.522 2.94 0.286 0.750 0.344 0.516 244.225 280.000 6.487 8 - 240000 48000.00 35.887 -38.407 -2.520 3.07 0.286 0.750 0.378 0.515 325.587 280.000 6.471 8 - 250000 50000.00 25.645 -32.444 -6.799 3.17 0.286 0.714 0.373 0.482 232.669 280.000 7.098 8 - 260000 52000.00 32.500 -35.613 -3.113 2.81 0.429 0.667 0.253 0.397 294.854 280.000 6.990 8 - 270000 54000.00 23.476 -34.059 -10.584 3.15 0.286 0.636 0.207 0.460 212.983 280.000 7.564 8 - 280000 56000.00 23.288 -41.942 -18.654 3.31 0.286 0.667 0.220 0.421 211.280 280.000 7.137 8 - 290000 58000.00 29.673 -41.249 -11.576 2.92 0.286 0.733 0.367 0.362 269.212 280.000 6.462 8 - 300000 60000.00 34.138 -39.975 -5.837 2.70 0.357 0.643 0.260 0.394 309.719 280.000 6.964 8 - 310000 62000.00 29.425 -43.798 -14.373 3.28 0.286 0.750 0.312 0.517 266.961 270.000 6.483 8 - 320000 64000.00 24.726 -37.223 -12.498 3.53 0.286 0.600 0.195 0.341 224.324 270.000 7.476 8 - 330000 66000.00 25.282 -34.359 -9.077 2.73 0.286 0.714 0.253 0.577 229.375 270.000 6.839 8 - 340000 68000.00 30.255 -48.293 -18.038 2.26 0.429 0.538 0.224 0.936 274.487 270.000 6.628 8 - 350000 70000.00 29.886 -48.009 -18.123 2.49 0.500 0.533 0.318 0.460 271.142 270.000 6.656 8 - 360000 72000.00 37.530 -48.962 -11.433 3.04 0.429 0.700 0.359 0.681 340.490 270.000 6.366 8 - 370000 74000.00 24.321 -41.460 -17.139 2.85 0.357 0.643 0.364 0.682 220.654 270.000 6.589 8 - 380000 76000.00 28.869 -46.803 -17.934 2.71 0.429 0.647 0.307 0.157 261.919 270.000 6.338 8 - 390000 78000.00 27.501 -43.988 -16.486 3.46 0.286 0.765 0.299 0.229 249.507 270.000 6.147 8 - 400000 80000.00 32.371 -46.567 -14.196 2.61 0.357 0.545 0.174 0.201 293.686 270.000 6.896 8 - 410000 82000.00 25.384 -50.456 -25.072 2.75 0.286 0.692 0.259 0.957 230.295 260.000 6.576 8 - 420000 84000.00 29.292 -50.414 -21.122 3.26 0.357 0.688 0.241 0.668 265.752 260.000 6.968 8 - 430000 86000.00 25.410 -43.093 -17.683 3.01 0.286 0.667 0.246 0.162 230.529 260.000 6.902 8 - 440000 88000.00 21.589 -43.141 -21.551 2.99 0.357 0.643 0.253 0.441 195.870 260.000 6.393 8 - 450000 90000.00 28.732 -47.976 -19.244 2.31 0.429 0.500 0.212 0.541 260.669 260.000 6.778 8 - 460000 92000.00 28.365 -55.015 -26.650 2.77 0.357 0.706 0.297 0.357 257.342 260.000 6.301 8 - 470000 94000.00 25.371 -55.715 -30.344 2.53 0.429 0.625 0.233 0.361 230.176 260.000 6.818 8 - 480000 96000.00 32.237 -50.171 -17.934 2.94 0.214 0.769 0.255 0.448 292.472 260.000 7.169 8 - 490000 98000.00 28.995 -49.515 -20.520 2.71 0.357 0.667 0.197 0.277 263.057 260.000 7.027 8 - 500000 100000.00 24.920 -43.238 -18.318 2.98 0.286 0.692 0.206 0.644 226.088 260.000 7.038 8 - 510000 102000.00 25.780 -48.142 -22.361 3.02 0.357 0.667 0.297 0.412 233.891 260.000 6.792 8 - 520000 104000.00 30.301 -53.770 -23.469 2.70 0.357 0.615 0.262 0.233 274.904 260.000 6.545 8 - 530000 106000.00 24.303 -41.934 -17.631 2.82 0.429 0.538 0.283 0.769 220.490 260.000 6.894 8 - 540000 108000.00 34.890 -52.206 -17.315 2.46 0.286 0.636 0.248 0.879 316.544 260.000 6.790 8 - 550000 110000.00 23.829 -32.174 -8.345 3.13 0.357 0.583 0.265 0.333 216.187 260.000 6.875 8 - 560000 112000.00 25.514 -45.056 -19.542 2.81 0.286 0.733 0.188 0.236 231.474 260.000 7.168 8 - 570000 114000.00 23.946 -50.961 -27.015 2.83 0.357 0.706 0.356 0.459 217.247 260.000 6.706 8 - 580000 116000.00 25.907 -44.814 -18.906 2.65 0.500 0.500 0.218 0.489 235.046 260.000 6.894 8 - 590000 118000.00 27.834 -50.058 -22.224 2.75 0.286 0.714 0.312 0.405 252.522 260.000 6.568 8 - 600000 120000.00 31.657 -45.793 -14.136 2.61 0.429 0.600 0.242 0.445 287.210 260.000 6.417 8 - 610000 122000.00 26.526 -42.052 -15.527 2.89 0.214 0.700 0.218 0.704 240.654 260.000 6.788 8 - 620000 124000.00 23.720 -54.299 -30.580 3.00 0.286 0.714 0.289 0.212 215.199 260.000 6.620 8 - 630000 126000.00 23.084 -49.312 -26.227 2.68 0.286 0.733 0.212 0.725 209.434 260.000 7.102 8 - 640000 128000.00 24.579 -51.065 -26.487 2.52 0.214 0.750 0.269 0.505 222.992 260.000 6.669 8 - 650000 130000.00 25.082 -40.943 -15.861 2.73 0.214 0.750 0.277 0.349 227.557 260.000 6.356 8 - 660000 132000.00 24.670 -36.110 -11.441 3.10 0.143 0.818 0.215 0.293 223.818 260.000 7.209 8 - 670000 134000.00 24.666 -44.462 -19.796 3.82 0.429 0.538 0.189 0.577 223.787 260.000 7.265 8 - 680000 136000.00 28.608 -49.362 -20.754 2.92 0.357 0.667 0.255 0.344 259.543 260.000 6.612 8 - 690000 138000.00 26.325 -40.481 -14.156 2.57 0.500 0.533 0.242 0.481 238.835 260.000 6.813 8 - 700000 140000.00 29.251 -45.806 -16.555 3.60 0.286 0.667 0.254 0.316 265.384 260.000 7.205 8 - 710000 142000.00 21.698 -39.794 -18.096 2.67 0.429 0.667 0.293 0.432 196.856 280.000 6.461 8 - 720000 144000.00 31.655 -40.962 -9.306 2.92 0.286 0.636 0.215 0.562 287.193 280.000 7.060 8 - 730000 146000.00 31.774 -37.474 -5.700 3.90 0.357 0.583 0.208 0.746 288.275 280.000 7.293 8 - 740000 148000.00 22.244 -30.186 -7.942 3.06 0.357 0.500 0.305 0.428 201.806 280.000 6.774 8 - 750000 150000.00 30.512 -37.447 -6.935 2.82 0.357 0.615 0.262 0.391 276.818 280.000 7.096 8 - 760000 152000.00 24.353 -36.554 -12.201 2.94 0.143 0.750 0.193 0.563 220.945 280.000 7.122 8 - 770000 154000.00 27.486 -30.887 -3.402 4.29 0.286 0.692 0.266 0.503 249.366 280.000 6.658 8 - 780000 156000.00 24.399 -37.921 -13.522 2.85 0.214 0.786 0.370 0.411 221.358 280.000 6.148 8 - 790000 158000.00 29.110 -33.583 -4.473 2.57 0.357 0.583 0.220 0.591 264.104 280.000 6.977 8 - 800000 160000.00 23.513 -42.722 -19.209 3.22 0.357 0.667 0.279 0.807 213.318 280.000 6.499 8 - 810000 162000.00 27.878 -26.705 1.173 5.28 0.357 0.500 0.168 0.444 252.923 290.000 8.598 8 - 820000 164000.00 32.936 -24.212 8.723 3.25 0.286 0.692 0.385 0.290 298.810 290.000 6.664 8 - 830000 166000.00 27.697 -33.474 -5.777 2.82 0.357 0.615 0.280 0.209 251.278 290.000 6.857 8 - 840000 168000.00 31.224 -27.809 3.415 3.03 0.214 0.727 0.202 0.320 283.279 290.000 6.956 8 - 850000 170000.00 32.878 -21.303 11.575 6.45 0.286 0.429 0.162 0.847 298.282 290.000 8.725 8 - 860000 172000.00 28.019 -34.919 -6.900 2.72 0.429 0.625 0.236 0.301 254.200 290.000 6.737 8 - 870000 174000.00 36.982 -33.670 3.312 2.77 0.357 0.545 0.211 0.301 335.521 290.000 6.659 8 - 880000 176000.00 29.067 -24.492 4.575 2.91 0.214 0.667 0.177 0.378 263.709 290.000 6.950 8 - 890000 178000.00 30.964 -25.398 5.565 3.99 0.214 0.800 0.288 0.247 280.917 290.000 6.497 8 - 900000 180000.00 26.483 -39.536 -13.053 2.82 0.214 0.727 0.314 0.595 240.268 290.000 6.654 8 - 910000 182000.00 29.553 -32.573 -3.020 3.05 0.286 0.600 0.245 0.489 268.116 290.000 7.310 8 - 920000 184000.00 25.830 -29.923 -4.093 3.43 0.214 0.769 0.343 0.591 234.344 290.000 6.688 8 - 930000 186000.00 25.449 -30.007 -4.559 6.11 0.214 0.769 0.273 0.357 230.884 290.000 6.715 8 - 940000 188000.00 29.383 -33.785 -4.403 5.49 0.214 0.769 0.294 0.625 266.574 290.000 6.874 8 - 950000 190000.00 29.795 -32.548 -2.753 3.09 0.143 0.778 0.348 0.323 270.319 290.000 6.815 8 - 960000 192000.00 20.909 -38.370 -17.462 3.15 0.286 0.600 0.223 0.197 189.694 290.000 7.177 8 - 970000 194000.00 33.855 -23.784 10.071 3.16 0.214 0.667 0.172 1.039 307.146 290.000 6.728 8 - 980000 196000.00 31.929 -30.892 1.037 2.59 0.500 0.364 0.248 0.329 289.675 290.000 6.577 8 - 990000 198000.00 35.039 -33.967 1.072 2.85 0.357 0.583 0.280 0.392 317.889 290.000 6.929 8 - 1000000 200000.00 36.965 -30.672 6.293 3.31 0.286 0.636 0.178 0.175 335.365 290.000 6.951 8