X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB042.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB042.stat;h=58559bdeaa536b7f4340aa5c6ce74b896e585794;hb=5a8c1962b1eafdefe5001ce9207372e68d31960a;hp=0000000000000000000000000000000000000000;hpb=ee9b6d7c3bd62a81233e4589fa26a3641622262f;p=unres.git diff --git a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB042.stat b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB042.stat new file mode 100644 index 0000000..58559bd --- /dev/null +++ b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB042.stat @@ -0,0 +1,101 @@ + 0 0.00 34.376 113.442 147.818 12.87 0.000 NaN NaN 4.850 311.878 350.000 15.552 42 + 10000 2000.00 34.507 -4.949 29.558 4.63 0.143 0.778 0.343 0.432 313.067 350.000 7.127 42 + 20000 4000.00 30.072 -1.148 28.924 5.44 0.143 0.667 0.439 0.584 272.833 350.000 7.210 42 + 30000 6000.00 30.621 2.269 32.890 4.63 0.143 0.750 0.330 0.789 277.813 350.000 8.125 42 + 40000 8000.00 31.408 -1.565 29.843 3.69 0.071 0.833 0.273 0.752 284.953 350.000 7.358 42 + 50000 10000.00 28.534 -0.695 27.839 5.92 0.143 0.750 0.216 1.112 258.879 350.000 8.154 42 + 60000 12000.00 36.530 1.516 38.046 5.29 0.000 1.000 0.318 0.540 331.415 350.000 7.773 42 + 70000 14000.00 37.581 10.428 48.010 6.94 0.071 0.900 0.364 0.214 340.959 350.000 6.736 42 + 80000 16000.00 42.385 -5.412 36.973 6.75 0.071 0.900 0.309 0.263 384.541 350.000 9.046 42 + 90000 18000.00 30.341 2.548 32.890 4.99 0.000 1.000 0.364 0.655 275.273 350.000 7.886 42 + 100000 20000.00 41.778 2.939 44.717 8.86 0.071 0.667 0.167 1.247 379.033 350.000 10.606 42 + 110000 22000.00 35.222 -0.140 35.082 5.00 0.071 0.875 0.364 0.309 319.549 350.000 7.518 42 + 120000 24000.00 33.254 5.164 38.417 4.08 0.071 0.875 0.415 0.628 301.693 350.000 7.242 42 + 130000 26000.00 36.975 6.126 43.101 5.51 0.143 0.714 0.422 0.567 335.452 350.000 6.880 42 + 140000 28000.00 31.991 6.808 38.799 5.99 0.000 1.000 0.318 0.459 290.241 350.000 9.464 42 + 150000 30000.00 44.959 4.021 48.980 5.90 0.071 0.667 0.212 0.925 407.890 350.000 8.026 42 + 160000 32000.00 29.136 -1.920 27.216 6.28 0.143 0.714 0.162 0.795 264.337 350.000 9.248 42 + 170000 34000.00 38.105 0.175 38.280 4.91 0.071 0.667 0.258 0.163 345.705 350.000 8.209 42 + 180000 36000.00 32.007 -0.476 31.531 3.04 0.214 0.667 0.328 1.365 290.388 350.000 7.575 42 + 190000 38000.00 43.997 -0.417 43.580 5.30 0.071 0.800 0.173 1.641 399.168 350.000 9.832 42 + 200000 40000.00 39.335 0.531 39.865 6.78 0.143 0.714 0.227 0.324 356.865 350.000 8.884 42 + 210000 42000.00 36.346 3.770 40.116 8.26 0.071 0.667 0.152 0.534 329.746 360.000 12.063 42 + 220000 44000.00 36.482 14.236 50.718 6.82 0.071 0.500 0.205 0.321 330.981 360.000 10.677 42 + 230000 46000.00 34.728 6.039 40.768 6.44 0.143 0.778 0.212 0.596 315.075 360.000 8.370 42 + 240000 48000.00 36.723 2.071 38.794 6.64 0.214 0.571 0.201 0.718 333.167 360.000 10.162 42 + 250000 50000.00 36.098 -5.043 31.055 6.51 0.000 1.000 0.374 0.386 327.497 360.000 6.886 42 + 260000 52000.00 34.620 3.917 38.537 5.65 0.000 1.000 0.318 0.614 314.088 360.000 7.283 42 + 270000 54000.00 37.436 -8.281 29.155 3.96 0.071 0.800 0.191 0.500 339.638 360.000 8.610 42 + 280000 56000.00 43.057 1.828 44.885 7.17 0.000 1.000 0.209 1.508 390.639 360.000 8.832 42 + 290000 58000.00 51.454 12.691 64.145 4.65 0.000 1.000 0.170 0.229 466.817 360.000 8.775 42 + 300000 60000.00 34.889 2.936 37.825 6.28 0.071 0.800 0.455 1.051 316.531 360.000 7.528 42 + 310000 62000.00 32.083 10.869 42.952 6.55 0.143 0.714 0.299 0.689 291.070 390.000 7.537 42 + 320000 64000.00 40.259 7.563 47.823 4.90 0.000 1.000 0.182 0.603 365.254 390.000 10.018 42 + 330000 66000.00 47.104 12.245 59.349 5.42 0.071 0.800 0.182 0.598 427.352 390.000 8.013 42 + 340000 68000.00 47.061 8.835 55.896 5.44 0.000 1.000 0.291 0.375 426.959 390.000 7.703 42 + 350000 70000.00 39.642 2.885 42.528 4.65 0.214 0.571 0.403 0.820 359.654 390.000 8.669 42 + 360000 72000.00 35.718 8.711 44.429 5.49 0.000 1.000 0.136 0.561 324.048 390.000 8.220 42 + 370000 74000.00 36.073 -0.127 35.947 5.00 0.000 NaN NaN 0.349 327.275 390.000 8.903 42 + 380000 76000.00 60.299 0.316 60.615 6.07 0.071 0.833 0.348 0.976 547.064 390.000 7.762 42 + 390000 78000.00 33.000 0.333 33.333 7.47 0.071 0.750 0.307 0.641 299.389 390.000 10.924 42 + 400000 80000.00 38.829 5.397 44.226 6.48 0.000 1.000 0.327 0.433 352.278 390.000 8.650 42 + 410000 82000.00 36.599 8.032 44.630 7.57 0.143 0.500 0.159 0.801 332.042 380.000 9.022 42 + 420000 84000.00 41.404 19.225 60.628 5.45 0.000 1.000 0.443 0.656 375.638 380.000 8.096 42 + 430000 86000.00 43.384 13.477 56.861 6.52 0.000 NaN NaN 0.314 393.600 380.000 10.307 42 + 440000 88000.00 39.133 18.568 57.701 7.84 0.071 0.000 0.136 0.306 355.034 380.000 11.891 42 + 450000 90000.00 40.827 6.221 47.048 5.17 0.071 0.857 0.351 0.612 370.403 380.000 7.046 42 + 460000 92000.00 45.310 8.836 54.146 5.64 0.071 0.750 0.170 0.774 411.076 380.000 8.361 42 + 470000 94000.00 39.244 3.627 42.871 7.11 0.000 1.000 0.136 0.523 356.040 380.000 11.451 42 + 480000 96000.00 42.462 8.383 50.845 6.18 0.000 1.000 0.318 1.234 385.236 380.000 9.325 42 + 490000 98000.00 34.311 3.595 37.906 7.50 0.000 1.000 0.227 0.551 311.283 380.000 10.607 42 + 500000 100000.00 38.535 9.747 48.282 5.42 0.071 0.500 0.318 0.531 349.609 380.000 8.762 42 + 510000 102000.00 30.220 0.679 30.899 6.76 0.143 0.600 0.200 0.641 274.174 370.000 8.057 42 + 520000 104000.00 29.588 4.838 34.425 7.69 0.071 0.833 0.341 0.313 268.437 370.000 7.670 42 + 530000 106000.00 29.362 14.942 44.304 5.73 0.071 0.750 0.284 0.801 266.385 370.000 8.683 42 + 540000 108000.00 45.841 8.086 53.926 5.75 0.071 0.800 0.400 0.637 415.889 370.000 7.852 42 + 550000 110000.00 35.914 12.775 48.689 4.64 0.071 0.667 0.212 0.454 325.830 370.000 7.914 42 + 560000 112000.00 38.499 2.336 40.836 7.27 0.071 0.750 0.227 0.365 349.286 370.000 7.239 42 + 570000 114000.00 42.186 -2.522 39.664 8.27 0.143 0.500 0.182 0.883 382.730 370.000 10.079 42 + 580000 116000.00 53.170 9.515 62.685 5.32 0.071 0.500 0.523 0.555 482.387 370.000 9.508 42 + 590000 118000.00 40.048 -7.613 32.435 3.34 0.286 0.692 0.378 0.502 363.339 370.000 7.398 42 + 600000 120000.00 52.708 12.559 65.268 6.05 0.000 1.000 0.250 0.761 478.196 370.000 8.372 42 + 610000 122000.00 34.929 9.255 44.184 5.96 0.214 0.700 0.455 0.239 316.896 360.000 6.578 42 + 620000 124000.00 32.799 1.575 34.374 4.53 0.071 0.500 0.182 0.472 297.571 360.000 8.368 42 + 630000 126000.00 37.070 -2.436 34.634 4.99 0.143 0.600 0.200 0.778 336.316 360.000 8.353 42 + 640000 128000.00 39.475 7.823 47.298 6.23 0.071 0.500 0.205 0.661 358.138 360.000 7.531 42 + 650000 130000.00 33.190 4.201 37.390 5.42 0.143 0.800 0.286 0.715 301.112 360.000 6.952 42 + 660000 132000.00 31.110 3.454 34.565 6.10 0.000 1.000 0.318 0.614 282.249 360.000 9.440 42 + 670000 134000.00 33.648 10.248 43.896 5.39 0.071 0.800 0.191 1.054 305.273 360.000 8.490 42 + 680000 136000.00 37.389 10.807 48.196 9.19 0.000 1.000 0.279 0.583 339.216 360.000 11.150 42 + 690000 138000.00 44.489 17.977 62.466 7.84 0.071 0.000 0.136 0.511 403.629 360.000 11.050 42 + 700000 140000.00 31.766 -0.630 31.136 5.13 0.000 1.000 0.273 0.500 288.199 360.000 9.196 42 + 710000 142000.00 31.519 -6.118 25.401 6.42 0.000 1.000 0.491 0.459 285.958 350.000 6.666 42 + 720000 144000.00 30.179 4.842 35.021 6.29 0.000 1.000 0.273 0.716 273.797 350.000 7.501 42 + 730000 146000.00 40.335 -0.310 40.025 7.19 0.143 0.818 0.264 0.734 365.943 350.000 7.396 42 + 740000 148000.00 29.293 0.049 29.343 4.64 0.143 0.750 0.312 0.182 265.765 350.000 7.486 42 + 750000 150000.00 38.095 2.105 40.200 6.52 0.143 0.500 0.193 0.706 345.618 350.000 9.576 42 + 760000 152000.00 44.260 -4.092 40.167 4.73 0.214 0.769 0.266 1.160 401.545 350.000 6.682 42 + 770000 154000.00 45.274 2.707 47.981 5.16 0.143 0.714 0.182 0.690 410.745 350.000 7.736 42 + 780000 156000.00 35.506 -9.300 26.206 5.98 0.000 1.000 0.475 0.679 322.125 350.000 7.065 42 + 790000 158000.00 43.874 3.739 47.614 3.80 0.286 0.500 0.278 0.835 398.050 350.000 7.424 42 + 800000 160000.00 42.084 -1.394 40.690 6.28 0.000 1.000 0.351 1.021 381.808 350.000 7.195 42 + 810000 162000.00 38.946 3.115 42.061 5.28 0.143 0.778 0.273 0.353 353.338 350.000 7.544 42 + 820000 164000.00 37.924 4.347 42.270 4.67 0.286 0.667 0.436 0.648 344.064 350.000 7.354 42 + 830000 166000.00 41.756 7.029 48.785 4.62 0.143 0.750 0.420 0.192 378.830 350.000 7.057 42 + 840000 168000.00 37.727 4.429 42.156 8.86 0.071 0.667 0.152 0.455 342.283 350.000 11.135 42 + 850000 170000.00 32.219 -3.386 28.833 7.01 0.071 0.000 0.182 0.283 292.305 350.000 9.867 42 + 860000 172000.00 32.347 12.516 44.863 7.37 0.214 0.250 0.159 0.628 293.471 350.000 9.328 42 + 870000 174000.00 34.555 6.635 41.189 6.27 0.000 1.000 0.330 0.642 313.497 350.000 8.386 42 + 880000 176000.00 36.388 -0.338 36.050 5.12 0.143 0.667 0.182 0.539 330.131 350.000 8.204 42 + 890000 178000.00 35.751 -4.418 31.332 6.82 0.143 0.600 0.300 0.702 324.347 350.000 7.919 42 + 900000 180000.00 31.840 -0.354 31.485 4.75 0.071 0.800 0.309 0.615 288.865 350.000 7.956 42 + 910000 182000.00 38.433 5.082 43.515 6.10 0.143 0.818 0.331 0.764 348.687 350.000 7.313 42 + 920000 184000.00 38.287 3.054 41.341 7.05 0.071 0.889 0.258 0.560 347.357 350.000 7.420 42 + 930000 186000.00 40.928 7.606 48.534 8.40 0.000 NaN NaN 0.455 371.321 350.000 12.793 42 + 940000 188000.00 37.058 2.902 39.960 5.11 0.214 0.786 0.354 0.624 336.208 350.000 8.421 42 + 950000 190000.00 34.092 8.743 42.835 4.65 0.143 0.778 0.359 0.329 309.297 350.000 7.928 42 + 960000 192000.00 32.099 9.433 41.532 8.49 0.071 0.500 0.182 0.486 291.219 350.000 11.376 42 + 970000 194000.00 36.453 10.710 47.163 4.05 0.000 1.000 0.455 0.710 330.723 350.000 7.858 42 + 980000 196000.00 27.370 -5.406 21.964 5.39 0.214 0.750 0.246 0.463 248.311 350.000 7.021 42 + 990000 198000.00 34.716 8.151 42.867 10.82 0.000 1.000 0.136 0.395 314.963 350.000 13.810 42 + 1000000 200000.00 35.643 -5.019 30.624 4.95 0.143 0.800 0.255 0.368 323.372 350.000 7.719 42