X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB023.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD_GB023.stat;h=67fffa9b98ddf63b10f552188d1e7baff4e69938;hb=5a8c1962b1eafdefe5001ce9207372e68d31960a;hp=0000000000000000000000000000000000000000;hpb=ee9b6d7c3bd62a81233e4589fa26a3641622262f;p=unres.git diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB023.stat b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB023.stat new file mode 100644 index 0000000..67fffa9 --- /dev/null +++ b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD_GB023.stat @@ -0,0 +1,101 @@ + 0 0.00 38.420 21.213 59.633 12.87 0.000 NaN NaN 0.935 348.570 300.000 15.552 23 + 10000 2000.00 29.203 -36.485 -7.282 5.50 0.357 0.643 0.386 1.681 264.946 300.000 6.782 23 + 20000 4000.00 27.458 -38.461 -11.003 5.10 0.357 0.500 0.305 1.624 249.112 300.000 6.786 23 + 30000 6000.00 27.732 -35.328 -7.595 6.31 0.214 0.700 0.291 2.060 251.601 300.000 6.873 23 + 40000 8000.00 29.549 -37.985 -8.436 7.31 0.286 0.667 0.212 1.529 268.087 300.000 8.261 23 + 50000 10000.00 24.248 -27.063 -2.815 4.80 0.071 0.833 0.280 1.803 219.993 300.000 8.332 23 + 60000 12000.00 28.872 -34.735 -5.863 5.93 0.143 0.846 0.224 1.405 261.940 300.000 7.450 23 + 70000 14000.00 24.121 -25.590 -1.469 5.19 0.143 0.667 0.189 1.839 218.837 300.000 8.575 23 + 80000 16000.00 32.296 -40.531 -8.235 6.40 0.214 0.727 0.198 0.777 293.011 300.000 7.804 23 + 90000 18000.00 28.131 -40.488 -12.357 6.22 0.214 0.700 0.205 1.093 255.223 300.000 7.603 23 + 100000 20000.00 32.616 -33.210 -0.595 4.74 0.214 0.769 0.252 1.108 295.905 300.000 6.652 23 + 110000 22000.00 25.589 -51.215 -25.626 5.09 0.357 0.722 0.290 1.550 232.159 270.000 6.520 23 + 120000 24000.00 25.051 -51.066 -26.016 6.28 0.214 0.750 0.295 2.953 227.271 270.000 6.481 23 + 130000 26000.00 28.126 -41.483 -13.357 6.93 0.000 1.000 0.182 2.896 255.174 270.000 9.466 23 + 140000 28000.00 26.521 -54.597 -28.075 6.14 0.214 0.786 0.344 1.039 240.615 270.000 6.625 23 + 150000 30000.00 31.059 -43.802 -12.743 5.81 0.357 0.583 0.227 1.152 281.781 270.000 7.022 23 + 160000 32000.00 23.119 -59.134 -36.015 5.03 0.286 0.750 0.327 1.711 209.751 270.000 6.756 23 + 170000 34000.00 27.620 -50.542 -22.922 4.48 0.214 0.769 0.290 1.302 250.581 270.000 6.600 23 + 180000 36000.00 29.444 -57.658 -28.214 5.26 0.143 0.778 0.207 1.259 267.130 270.000 7.004 23 + 190000 38000.00 25.319 -46.926 -21.607 4.54 0.286 0.600 0.314 0.874 229.705 270.000 6.739 23 + 200000 40000.00 24.781 -50.602 -25.821 4.05 0.214 0.700 0.332 2.132 224.822 270.000 6.657 23 + 210000 42000.00 25.404 -57.359 -31.956 6.65 0.214 0.812 0.290 1.444 230.474 260.000 6.476 23 + 220000 44000.00 24.727 -56.777 -32.050 5.26 0.286 0.667 0.318 1.700 224.335 260.000 6.729 23 + 230000 46000.00 30.843 -56.090 -25.247 6.95 0.286 0.750 0.256 2.289 279.827 260.000 6.507 23 + 240000 48000.00 23.508 -55.422 -31.914 4.93 0.143 0.800 0.250 1.071 213.273 260.000 6.473 23 + 250000 50000.00 24.470 -55.608 -31.138 5.24 0.357 0.643 0.347 1.493 222.000 260.000 6.602 23 + 260000 52000.00 26.300 -59.593 -33.293 4.20 0.286 0.667 0.280 1.015 238.607 260.000 6.758 23 + 270000 54000.00 26.853 -58.145 -31.292 5.70 0.357 0.706 0.350 1.458 243.624 260.000 6.453 23 + 280000 56000.00 22.270 -45.757 -23.488 4.30 0.214 0.727 0.260 1.058 202.042 260.000 6.755 23 + 290000 58000.00 30.376 -51.664 -21.288 4.48 0.286 0.636 0.211 1.307 275.586 260.000 6.558 23 + 300000 60000.00 24.019 -58.680 -34.662 5.39 0.286 0.778 0.298 1.850 217.909 260.000 6.580 23 + 310000 62000.00 26.996 -48.522 -21.526 4.64 0.357 0.615 0.248 2.292 244.919 270.000 7.129 23 + 320000 64000.00 19.346 -49.801 -30.455 5.35 0.143 0.800 0.268 1.394 175.516 270.000 6.902 23 + 330000 66000.00 25.888 -52.265 -26.377 5.28 0.286 0.714 0.325 2.026 234.871 270.000 6.785 23 + 340000 68000.00 28.795 -55.158 -26.363 5.87 0.286 0.636 0.248 1.284 261.243 270.000 6.840 23 + 350000 70000.00 23.985 -45.664 -21.678 4.74 0.214 0.500 0.182 1.455 217.606 270.000 7.695 23 + 360000 72000.00 27.310 -53.136 -25.827 6.31 0.214 0.786 0.357 1.581 247.770 270.000 6.680 23 + 370000 74000.00 29.141 -45.683 -16.542 5.16 0.357 0.706 0.291 1.630 264.382 270.000 6.431 23 + 380000 76000.00 31.292 -48.100 -16.808 5.00 0.357 0.706 0.340 2.604 283.897 270.000 6.769 23 + 390000 78000.00 33.222 -57.667 -24.445 6.26 0.286 0.714 0.234 1.247 301.411 270.000 6.798 23 + 400000 80000.00 20.726 -44.026 -23.300 4.79 0.214 0.769 0.308 1.088 188.037 270.000 6.610 23 + 410000 82000.00 24.578 -40.933 -16.355 4.90 0.357 0.545 0.186 1.968 222.982 290.000 7.336 23 + 420000 84000.00 33.754 -34.080 -0.326 6.45 0.214 0.727 0.264 3.224 306.235 290.000 6.884 23 + 430000 86000.00 23.847 -38.992 -15.145 5.72 0.357 0.500 0.227 1.022 216.354 290.000 6.769 23 + 440000 88000.00 31.625 -49.699 -18.074 4.67 0.429 0.455 0.351 1.449 286.918 290.000 7.240 23 + 450000 90000.00 31.241 -38.329 -7.088 4.57 0.214 0.571 0.188 1.161 283.438 290.000 7.564 23 + 460000 92000.00 29.003 -51.855 -22.852 3.39 0.500 0.533 0.315 1.747 263.134 290.000 6.355 23 + 470000 94000.00 23.723 -47.853 -24.130 2.64 0.429 0.600 0.297 0.959 215.230 290.000 6.831 23 + 480000 96000.00 30.898 -49.654 -18.756 5.96 0.214 0.812 0.344 2.469 280.319 290.000 6.374 23 + 490000 98000.00 27.817 -41.281 -13.464 4.79 0.286 0.714 0.299 1.012 252.372 290.000 6.988 23 + 500000 100000.00 36.981 -35.825 1.155 5.34 0.143 0.714 0.195 0.947 335.509 290.000 8.911 23 + 510000 102000.00 30.592 -40.234 -9.642 3.87 0.071 0.909 0.347 1.765 277.544 300.000 7.068 23 + 520000 104000.00 28.139 -48.472 -20.334 3.99 0.357 0.750 0.350 0.943 255.291 300.000 7.252 23 + 530000 106000.00 33.041 -37.953 -4.912 7.16 0.214 0.786 0.208 0.899 299.765 300.000 7.487 23 + 540000 108000.00 26.531 -40.660 -14.129 6.34 0.214 0.700 0.282 1.278 240.705 300.000 7.072 23 + 550000 110000.00 18.952 -33.350 -14.398 5.89 0.214 0.750 0.348 1.537 171.943 300.000 6.692 23 + 560000 112000.00 29.322 -29.014 0.308 5.66 0.143 0.846 0.332 1.526 266.029 300.000 6.829 23 + 570000 114000.00 26.853 -32.884 -6.031 5.45 0.357 0.706 0.348 1.885 243.622 300.000 6.764 23 + 580000 116000.00 28.762 -37.170 -8.409 7.23 0.143 0.818 0.322 1.485 260.939 300.000 6.935 23 + 590000 118000.00 31.853 -37.925 -6.072 4.34 0.286 0.636 0.397 1.025 288.988 300.000 6.720 23 + 600000 120000.00 28.392 -31.648 -3.256 4.55 0.143 0.818 0.426 2.193 257.587 300.000 6.953 23 + 610000 122000.00 34.773 -41.441 -6.667 3.33 0.214 0.700 0.409 1.716 315.479 290.000 7.036 23 + 620000 124000.00 27.437 -45.105 -17.668 3.71 0.214 0.625 0.205 1.555 248.922 290.000 7.665 23 + 630000 126000.00 39.859 -41.268 -1.409 3.41 0.286 0.600 0.177 0.956 361.618 290.000 8.205 23 + 640000 128000.00 26.671 -32.698 -6.027 5.04 0.214 0.750 0.208 1.297 241.969 290.000 7.788 23 + 650000 130000.00 28.872 -42.754 -13.883 1.51 0.429 0.538 0.325 1.466 261.937 290.000 6.965 23 + 660000 132000.00 32.482 -47.864 -15.382 2.69 0.429 0.667 0.285 3.453 294.692 290.000 6.386 23 + 670000 134000.00 18.770 -47.593 -28.823 2.77 0.214 0.750 0.322 1.215 170.287 290.000 6.467 23 + 680000 136000.00 28.365 -34.712 -6.347 6.14 0.214 0.667 0.242 1.547 257.344 290.000 8.623 23 + 690000 138000.00 30.413 -36.326 -5.913 4.58 0.214 0.727 0.252 1.618 275.925 290.000 6.704 23 + 700000 140000.00 27.363 -42.238 -14.875 5.29 0.286 0.765 0.372 1.834 248.252 290.000 7.007 23 + 710000 142000.00 22.008 -47.699 -25.691 5.06 0.214 0.786 0.442 2.250 199.667 290.000 6.602 23 + 720000 144000.00 31.145 -38.785 -7.641 4.26 0.214 0.727 0.393 1.569 282.560 290.000 7.293 23 + 730000 146000.00 25.149 -38.923 -13.774 5.59 0.286 0.636 0.335 1.519 228.160 290.000 7.012 23 + 740000 148000.00 30.175 -46.444 -16.269 4.88 0.214 0.769 0.413 2.049 273.762 290.000 6.672 23 + 750000 150000.00 32.182 -47.358 -15.175 4.96 0.214 0.625 0.307 1.908 291.973 290.000 7.047 23 + 760000 152000.00 31.238 -40.261 -9.023 4.54 0.214 0.700 0.377 1.830 283.406 290.000 7.382 23 + 770000 154000.00 25.365 -50.234 -24.870 4.51 0.214 0.750 0.375 1.615 230.121 290.000 7.313 23 + 780000 156000.00 26.049 -47.004 -20.955 3.06 0.571 0.429 0.227 1.877 236.328 290.000 7.190 23 + 790000 158000.00 31.901 -42.399 -10.499 2.79 0.429 0.600 0.252 1.618 289.420 290.000 7.396 23 + 800000 160000.00 31.928 -48.075 -16.147 4.02 0.286 0.667 0.394 1.343 289.668 290.000 7.606 23 + 810000 162000.00 31.518 -40.899 -9.381 4.82 0.000 1.000 0.394 1.143 285.949 270.000 7.085 23 + 820000 164000.00 27.493 -53.374 -25.881 4.21 0.286 0.733 0.294 1.788 249.432 270.000 7.289 23 + 830000 166000.00 24.113 -47.727 -23.614 3.80 0.357 0.615 0.381 1.555 218.767 270.000 7.116 23 + 840000 168000.00 27.612 -46.791 -19.179 3.84 0.500 0.500 0.325 1.594 250.508 270.000 7.685 23 + 850000 170000.00 32.833 -58.795 -25.962 5.79 0.286 0.600 0.227 1.669 297.877 270.000 6.569 23 + 860000 172000.00 30.028 -56.506 -26.478 6.27 0.286 0.750 0.312 1.603 272.433 270.000 6.491 23 + 870000 174000.00 20.805 -44.798 -23.992 4.97 0.286 0.667 0.258 1.917 188.758 270.000 8.537 23 + 880000 176000.00 24.666 -40.527 -15.861 8.15 0.357 0.286 0.169 3.518 223.781 270.000 11.044 23 + 890000 178000.00 26.138 -52.349 -26.210 1.91 0.571 0.467 0.245 0.981 237.141 270.000 6.781 23 + 900000 180000.00 31.272 -61.591 -30.319 1.88 0.429 0.571 0.260 2.571 283.720 270.000 6.732 23 + 910000 182000.00 29.943 -65.194 -35.251 2.03 0.571 0.500 0.301 1.389 271.659 260.000 6.733 23 + 920000 184000.00 23.907 -62.346 -38.439 1.92 0.643 0.438 0.284 1.021 216.895 260.000 6.495 23 + 930000 186000.00 25.461 -64.448 -38.987 2.74 0.357 0.706 0.233 2.286 230.993 260.000 6.565 23 + 940000 188000.00 21.746 -54.683 -32.937 2.63 0.286 0.714 0.282 3.324 197.291 260.000 6.702 23 + 950000 190000.00 25.181 -57.917 -32.735 3.36 0.500 0.632 0.297 1.319 228.458 260.000 6.332 23 + 960000 192000.00 35.188 -57.039 -21.850 2.65 0.286 0.733 0.297 2.418 319.247 260.000 6.612 23 + 970000 194000.00 27.499 -65.847 -38.348 3.57 0.143 0.846 0.280 1.631 249.484 260.000 6.454 23 + 980000 196000.00 29.756 -50.063 -20.307 2.58 0.214 0.786 0.338 1.349 269.958 260.000 6.965 23 + 990000 198000.00 25.532 -62.975 -37.443 2.21 0.571 0.556 0.275 1.704 231.636 260.000 6.336 23 + 1000000 200000.00 24.835 -57.561 -32.727 2.53 0.286 0.714 0.305 1.599 225.313 260.000 6.462 23