X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB000.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB000.stat;h=0000000000000000000000000000000000000000;hp=57883ac3c778a2cf1d0fec87f4d0a69535c78d06;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB000.stat b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB000.stat deleted file mode 100644 index 57883ac..0000000 --- a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB000.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 26.352 24.996 51.347 12.87 0.000 NaN NaN 0.711 239.075 250.000 15.552 0 - 10000 2000.00 22.203 -34.358 -12.156 5.74 0.143 0.800 0.355 1.330 201.435 250.000 8.639 0 - 20000 4000.00 30.840 -26.930 3.910 5.73 0.143 0.667 0.220 1.379 279.793 250.000 8.599 0 - 30000 6000.00 26.527 -54.844 -28.317 6.57 0.214 0.769 0.217 1.916 240.666 250.000 7.134 0 - 40000 8000.00 27.830 -43.167 -15.337 4.69 0.357 0.667 0.218 1.879 252.488 250.000 6.718 0 - 50000 10000.00 27.494 -43.577 -16.083 4.37 0.286 0.667 0.292 1.641 249.438 250.000 6.640 0 - 60000 12000.00 24.788 -50.373 -25.586 4.64 0.429 0.667 0.293 1.724 224.886 250.000 6.411 0 - 70000 14000.00 26.175 -54.587 -28.412 4.70 0.357 0.615 0.245 1.238 237.476 250.000 6.732 0 - 80000 16000.00 30.921 -45.917 -14.995 5.13 0.286 0.667 0.250 1.369 280.536 250.000 6.959 0 - 90000 18000.00 22.679 -55.173 -32.494 4.81 0.357 0.615 0.269 1.510 205.756 250.000 6.548 0 - 100000 20000.00 24.408 -50.728 -26.321 5.66 0.286 0.692 0.266 1.713 221.438 250.000 6.877 0 - 110000 22000.00 21.220 -56.139 -34.919 6.29 0.286 0.750 0.281 2.883 192.516 250.000 6.860 0 - 120000 24000.00 22.514 -49.899 -27.385 4.58 0.143 0.818 0.227 1.617 204.259 250.000 6.686 0 - 130000 26000.00 21.376 -44.095 -22.719 3.77 0.357 0.667 0.309 1.370 193.932 250.000 6.529 0 - 140000 28000.00 25.923 -43.716 -17.793 7.51 0.214 0.625 0.170 1.351 235.188 250.000 9.462 0 - 150000 30000.00 23.159 -53.540 -30.382 3.49 0.286 0.667 0.322 0.895 210.109 250.000 6.983 0 - 160000 32000.00 25.359 -50.494 -25.135 3.43 0.143 0.833 0.189 3.606 230.069 250.000 7.270 0 - 170000 34000.00 29.007 -53.048 -24.040 4.74 0.286 0.733 0.188 1.020 263.170 250.000 7.383 0 - 180000 36000.00 20.079 -55.242 -35.163 3.31 0.286 0.733 0.221 1.310 182.167 250.000 7.250 0 - 190000 38000.00 27.102 -55.310 -28.207 3.68 0.357 0.615 0.325 1.400 245.885 250.000 6.649 0 - 200000 40000.00 24.046 -51.481 -27.434 3.96 0.429 0.625 0.287 1.642 218.159 250.000 6.803 0 - 210000 42000.00 30.307 -50.581 -20.274 4.02 0.357 0.615 0.245 1.449 274.961 250.000 7.091 0 - 220000 44000.00 22.160 -55.691 -33.531 4.21 0.357 0.688 0.335 0.735 201.046 250.000 6.494 0 - 230000 46000.00 27.136 -56.699 -29.563 3.62 0.286 0.667 0.197 1.627 246.194 250.000 6.909 0 - 240000 48000.00 20.611 -59.699 -39.088 6.47 0.357 0.688 0.250 1.473 186.993 250.000 7.027 0 - 250000 50000.00 29.053 -49.166 -20.113 5.84 0.286 0.556 0.202 1.861 263.584 250.000 6.895 0 - 260000 52000.00 28.628 -50.922 -22.294 5.18 0.286 0.692 0.297 1.012 259.727 250.000 6.573 0 - 270000 54000.00 26.331 -49.343 -23.012 4.89 0.214 0.786 0.334 1.352 238.890 250.000 6.673 0 - 280000 56000.00 20.639 -57.677 -37.039 5.36 0.214 0.824 0.414 1.631 187.247 250.000 6.407 0 - 290000 58000.00 25.196 -48.130 -22.934 4.49 0.429 0.571 0.256 0.947 228.589 250.000 6.771 0 - 300000 60000.00 23.190 -52.209 -29.019 4.28 0.500 0.500 0.279 1.821 210.394 250.000 6.859 0 - 310000 62000.00 26.226 -47.246 -21.021 5.25 0.286 0.556 0.247 1.826 237.934 250.000 6.556 0 - 320000 64000.00 24.155 -54.393 -30.238 4.31 0.286 0.750 0.307 1.188 219.144 250.000 6.574 0 - 330000 66000.00 24.844 -58.698 -33.854 5.12 0.214 0.800 0.285 1.289 225.398 250.000 6.597 0 - 340000 68000.00 23.048 -54.865 -31.817 4.34 0.143 0.833 0.352 1.282 209.103 250.000 6.579 0 - 350000 70000.00 16.822 -51.434 -34.612 4.53 0.286 0.692 0.343 0.587 152.616 250.000 6.858 0 - 360000 72000.00 18.996 -52.792 -33.796 4.09 0.286 0.667 0.284 1.778 172.343 250.000 6.792 0 - 370000 74000.00 23.858 -45.786 -21.928 5.11 0.143 0.846 0.248 2.692 216.449 250.000 6.742 0 - 380000 76000.00 28.908 -56.890 -27.982 4.64 0.214 0.786 0.312 1.493 262.269 250.000 6.699 0 - 390000 78000.00 25.321 -55.885 -30.565 4.37 0.286 0.750 0.344 1.847 229.721 250.000 6.917 0 - 400000 80000.00 27.887 -53.964 -26.078 4.69 0.143 0.875 0.290 0.964 253.003 250.000 6.602 0 - 410000 82000.00 28.793 -28.785 0.007 4.68 0.357 0.444 0.192 1.592 261.222 270.000 7.663 0 - 420000 84000.00 27.958 -40.523 -12.565 3.96 0.357 0.545 0.256 1.453 253.649 270.000 7.076 0 - 430000 86000.00 21.669 -43.745 -22.076 4.16 0.214 0.727 0.306 1.725 196.593 270.000 6.859 0 - 440000 88000.00 31.673 -50.591 -18.917 4.70 0.214 0.842 0.330 2.567 287.358 270.000 6.495 0 - 450000 90000.00 31.590 -38.510 -6.920 3.72 0.214 0.727 0.236 1.745 286.604 270.000 7.350 0 - 460000 92000.00 25.294 -50.552 -25.258 2.21 0.429 0.250 0.250 1.956 229.480 270.000 6.743 0 - 470000 94000.00 26.116 -46.295 -20.179 4.85 0.286 0.556 0.187 0.828 236.939 270.000 8.008 0 - 480000 96000.00 30.187 -51.128 -20.941 5.87 0.357 0.667 0.230 1.596 273.871 270.000 7.585 0 - 490000 98000.00 19.496 -47.233 -27.737 5.06 0.286 0.692 0.294 1.768 176.877 270.000 6.940 0 - 500000 100000.00 22.737 -33.931 -11.194 3.36 0.214 0.786 0.354 1.531 206.279 270.000 6.682 0 - 510000 102000.00 22.163 -22.531 -0.368 6.25 0.214 0.500 0.167 1.815 201.074 290.000 8.705 0 - 520000 104000.00 26.957 -35.265 -8.308 4.56 0.286 0.636 0.372 1.079 244.566 290.000 6.534 0 - 530000 106000.00 31.231 -35.649 -4.418 3.75 0.143 0.800 0.245 2.734 283.344 290.000 7.445 0 - 540000 108000.00 25.541 -35.150 -9.609 5.33 0.143 0.500 0.205 2.500 231.725 290.000 7.091 0 - 550000 110000.00 32.027 -37.257 -5.230 5.44 0.143 0.846 0.301 0.632 290.569 290.000 6.838 0 - 560000 112000.00 36.437 -24.020 12.416 3.48 0.286 0.556 0.202 1.268 330.572 290.000 7.483 0 - 570000 114000.00 30.177 -34.749 -4.572 4.52 0.214 0.727 0.314 2.406 273.782 290.000 6.723 0 - 580000 116000.00 24.205 -34.089 -9.884 5.41 0.143 0.800 0.223 2.466 219.600 290.000 7.774 0 - 590000 118000.00 37.948 -32.553 5.395 6.11 0.214 0.700 0.218 1.548 344.283 290.000 7.410 0 - 600000 120000.00 32.353 -26.638 5.715 7.31 0.214 0.700 0.209 1.787 293.523 290.000 7.458 0 - 610000 122000.00 25.161 -25.394 -0.233 8.14 0.071 0.833 0.159 2.320 228.270 290.000 9.525 0 - 620000 124000.00 25.347 -11.529 13.818 9.67 0.071 0.500 0.182 1.295 229.960 290.000 13.633 0 - 630000 126000.00 29.937 -26.386 3.551 3.99 0.357 0.545 0.260 2.125 271.603 290.000 8.532 0 - 640000 128000.00 26.709 -26.243 0.466 5.29 0.214 0.700 0.436 2.475 242.316 290.000 8.445 0 - 650000 130000.00 28.225 -27.727 0.498 4.64 0.357 0.444 0.434 3.242 256.067 290.000 8.355 0 - 660000 132000.00 32.636 -20.694 11.942 6.35 0.071 0.889 0.369 1.922 296.092 290.000 6.905 0 - 670000 134000.00 26.726 -22.725 4.001 6.14 0.143 0.778 0.247 1.144 242.473 290.000 7.550 0 - 680000 136000.00 29.615 -18.651 10.964 6.59 0.143 0.818 0.355 1.393 268.682 290.000 6.615 0 - 690000 138000.00 30.459 -30.855 -0.397 4.54 0.071 0.800 0.309 1.564 276.339 290.000 7.475 0 - 700000 140000.00 34.443 -28.836 5.607 4.45 0.143 0.750 0.250 1.692 312.486 290.000 7.599 0 - 710000 142000.00 20.867 -30.998 -10.131 5.67 0.214 0.571 0.234 1.687 189.315 290.000 7.096 0 - 720000 144000.00 31.498 -26.475 5.023 4.37 0.286 0.636 0.364 1.665 285.764 290.000 7.098 0 - 730000 146000.00 31.210 -33.302 -2.092 4.16 0.214 0.700 0.250 2.250 283.152 290.000 7.426 0 - 740000 148000.00 24.315 -25.543 -1.228 7.71 0.214 0.500 0.167 1.068 220.600 290.000 9.711 0 - 750000 150000.00 30.750 -34.265 -3.514 4.40 0.286 0.500 0.182 0.889 278.982 290.000 8.403 0 - 760000 152000.00 25.630 -26.511 -0.882 4.28 0.214 0.769 0.392 1.194 232.526 290.000 6.781 0 - 770000 154000.00 23.752 -32.452 -8.701 6.52 0.143 0.750 0.170 1.000 215.488 290.000 8.671 0 - 780000 156000.00 24.527 -29.356 -4.830 5.07 0.143 0.600 0.209 1.766 222.519 290.000 7.205 0 - 790000 158000.00 26.831 -36.549 -9.718 5.59 0.357 0.643 0.282 1.984 243.424 290.000 6.973 0 - 800000 160000.00 32.071 -26.555 5.516 5.47 0.214 0.727 0.388 2.010 290.963 290.000 7.373 0 - 810000 162000.00 21.476 -27.358 -5.882 6.72 0.143 0.750 0.182 2.464 194.841 290.000 11.053 0 - 820000 164000.00 28.302 -35.788 -7.486 4.40 0.357 0.444 0.187 1.336 256.766 290.000 7.740 0 - 830000 166000.00 31.136 -22.992 8.144 4.00 0.357 0.444 0.278 1.097 282.482 290.000 7.045 0 - 840000 168000.00 26.081 -28.295 -2.213 3.20 0.143 0.818 0.343 1.830 236.625 290.000 7.242 0 - 850000 170000.00 31.286 -37.662 -6.376 3.38 0.429 0.571 0.312 1.742 283.845 290.000 6.817 0 - 860000 172000.00 29.727 -33.493 -3.766 3.56 0.429 0.600 0.312 1.352 269.700 290.000 6.926 0 - 870000 174000.00 30.274 -39.174 -8.900 3.77 0.286 0.500 0.409 1.517 274.661 290.000 7.275 0 - 880000 176000.00 32.128 -27.984 4.144 2.71 0.286 0.429 0.214 1.345 291.478 290.000 7.113 0 - 890000 178000.00 25.998 -39.253 -13.255 3.68 0.357 0.643 0.315 1.441 235.864 290.000 7.567 0 - 900000 180000.00 29.490 -35.058 -5.567 4.25 0.357 0.583 0.284 1.896 267.550 290.000 7.312 0 - 910000 182000.00 27.832 -36.696 -8.864 3.71 0.214 0.700 0.336 1.654 252.510 280.000 7.036 0 - 920000 184000.00 22.944 -34.388 -11.443 5.98 0.286 0.556 0.177 0.940 208.162 280.000 7.942 0 - 930000 186000.00 23.799 -35.282 -11.483 4.61 0.214 0.786 0.354 2.286 215.915 280.000 6.477 0 - 940000 188000.00 30.548 -41.822 -11.274 3.34 0.214 0.727 0.285 0.815 277.143 280.000 6.567 0 - 950000 190000.00 29.530 -32.786 -3.256 3.22 0.214 0.786 0.409 2.734 267.915 280.000 6.854 0 - 960000 192000.00 28.083 -41.526 -13.443 3.24 0.214 0.700 0.300 1.499 254.784 280.000 6.448 0 - 970000 194000.00 30.980 -42.226 -11.246 2.43 0.500 0.533 0.279 1.477 281.070 280.000 6.598 0 - 980000 196000.00 33.068 -34.869 -1.801 3.00 0.286 0.692 0.280 1.799 300.010 280.000 7.131 0 - 990000 198000.00 25.464 -28.671 -3.206 3.61 0.286 0.600 0.314 3.336 231.027 280.000 7.164 0 - 1000000 200000.00 28.743 -32.893 -4.151 4.35 0.071 0.909 0.331 1.848 260.770 280.000 7.480 0