X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB046.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB046.stat;h=a822138944152689f2e88ce36397869e72e37e88;hb=5a8c1962b1eafdefe5001ce9207372e68d31960a;hp=0000000000000000000000000000000000000000;hpb=ee9b6d7c3bd62a81233e4589fa26a3641622262f;p=unres.git diff --git a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB046.stat b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB046.stat new file mode 100644 index 0000000..a822138 --- /dev/null +++ b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB046.stat @@ -0,0 +1,101 @@ + 0 0.00 29.208 113.174 142.383 12.87 0.000 NaN NaN 4.850 264.991 360.000 15.552 46 + 10000 2000.00 43.758 6.701 50.459 4.57 0.214 0.400 0.236 0.427 396.994 360.000 7.818 46 + 20000 4000.00 43.697 6.349 50.046 4.30 0.143 0.333 0.197 0.569 396.438 360.000 8.630 46 + 30000 6000.00 34.045 4.844 38.888 6.01 0.143 0.500 0.193 0.139 308.871 360.000 9.480 46 + 40000 8000.00 47.269 11.074 58.343 4.41 0.071 0.750 0.398 0.376 428.849 360.000 8.080 46 + 50000 10000.00 35.758 7.529 43.287 5.26 0.143 0.667 0.235 0.319 324.417 360.000 7.644 46 + 60000 12000.00 32.769 6.914 39.682 6.23 0.000 NaN NaN 0.799 297.294 360.000 11.068 46 + 70000 14000.00 30.609 3.063 33.672 4.75 0.071 0.800 0.509 0.244 277.698 360.000 7.751 46 + 80000 16000.00 36.629 2.063 38.692 6.73 0.214 0.250 0.170 0.978 332.315 360.000 9.786 46 + 90000 18000.00 29.553 10.784 40.337 7.36 0.000 1.000 0.258 0.639 268.120 360.000 8.700 46 + 100000 20000.00 41.131 14.336 55.467 6.67 0.071 0.750 0.170 0.533 373.160 360.000 9.447 46 + 110000 22000.00 40.465 0.454 40.919 6.49 0.000 1.000 0.152 0.342 367.118 400.000 10.001 46 + 120000 24000.00 58.644 12.320 70.964 6.37 0.286 0.429 0.195 1.289 532.052 400.000 9.191 46 + 130000 26000.00 46.568 17.129 63.696 8.88 0.071 0.750 0.182 0.697 422.486 400.000 11.197 46 + 140000 28000.00 37.185 4.573 41.758 8.21 0.071 0.500 0.205 0.533 337.360 400.000 10.338 46 + 150000 30000.00 44.012 21.093 65.105 6.34 0.071 0.500 0.182 0.917 399.299 400.000 9.628 46 + 160000 32000.00 38.477 16.608 55.085 6.56 0.000 1.000 0.300 0.228 349.085 400.000 8.883 46 + 170000 34000.00 36.968 13.850 50.819 10.46 0.000 NaN NaN 0.938 335.397 400.000 13.079 46 + 180000 36000.00 43.963 5.164 49.127 5.41 0.000 1.000 0.227 0.277 398.857 400.000 8.758 46 + 190000 38000.00 31.217 20.574 51.791 7.04 0.000 1.000 0.159 0.347 283.213 400.000 10.541 46 + 200000 40000.00 44.948 17.326 62.273 6.16 0.000 1.000 0.305 0.310 407.788 400.000 7.975 46 + 210000 42000.00 48.953 17.041 65.994 5.04 0.071 0.750 0.261 0.699 444.125 400.000 9.134 46 + 220000 44000.00 46.567 17.288 63.855 9.71 0.000 1.000 0.136 0.620 422.484 400.000 13.956 46 + 230000 46000.00 37.685 12.151 49.835 6.33 0.071 0.800 0.345 0.511 341.895 400.000 7.668 46 + 240000 48000.00 50.040 10.231 60.271 7.19 0.143 0.750 0.210 0.477 453.991 400.000 7.828 46 + 250000 50000.00 42.641 22.760 65.401 7.16 0.000 1.000 0.159 0.357 386.864 400.000 11.700 46 + 260000 52000.00 35.236 20.322 55.557 7.75 0.071 0.750 0.216 0.655 319.676 400.000 11.369 46 + 270000 54000.00 47.448 18.868 66.315 5.24 0.214 0.571 0.182 0.472 430.471 400.000 9.030 46 + 280000 56000.00 40.524 10.789 51.314 8.70 0.071 0.500 0.250 0.570 367.658 400.000 11.747 46 + 290000 58000.00 42.031 4.774 46.805 5.32 0.143 0.818 0.413 0.736 381.330 400.000 7.399 46 + 300000 60000.00 34.398 7.579 41.977 5.78 0.000 1.000 0.295 0.465 312.075 400.000 9.144 46 + 310000 62000.00 42.344 16.889 59.233 8.52 0.071 0.000 0.136 0.390 384.165 380.000 12.376 46 + 320000 64000.00 60.530 4.972 65.502 6.89 0.143 0.500 0.182 0.335 549.156 380.000 9.974 46 + 330000 66000.00 34.793 17.281 52.074 6.01 0.143 0.333 0.258 0.576 315.656 380.000 9.186 46 + 340000 68000.00 46.890 0.995 47.885 3.79 0.286 0.200 0.164 0.393 425.408 380.000 7.998 46 + 350000 70000.00 38.207 5.243 43.450 6.26 0.071 0.857 0.474 0.540 346.632 380.000 7.357 46 + 360000 72000.00 37.786 13.380 51.166 6.03 0.000 1.000 0.136 0.410 342.810 380.000 9.794 46 + 370000 74000.00 44.069 10.387 54.456 8.18 0.143 0.667 0.250 0.303 399.818 380.000 10.008 46 + 380000 76000.00 40.409 18.955 59.365 4.96 0.071 0.800 0.255 1.048 366.614 380.000 8.014 46 + 390000 78000.00 47.432 3.019 50.451 5.75 0.143 0.600 0.500 0.735 430.329 380.000 7.894 46 + 400000 80000.00 40.803 -4.750 36.052 4.51 0.214 0.727 0.306 0.153 370.184 380.000 7.361 46 + 410000 82000.00 42.563 3.588 46.150 5.46 0.000 1.000 0.167 0.284 386.149 380.000 7.919 46 + 420000 84000.00 37.465 10.281 47.746 5.90 0.000 1.000 0.182 0.369 339.901 380.000 10.509 46 + 430000 86000.00 35.817 12.234 48.052 5.00 0.000 1.000 0.261 0.868 324.954 380.000 8.945 46 + 440000 88000.00 40.299 9.074 49.373 8.90 0.214 0.400 0.191 0.608 365.614 380.000 10.897 46 + 450000 90000.00 29.820 10.354 40.174 4.42 0.071 0.667 0.167 0.247 270.543 380.000 8.169 46 + 460000 92000.00 37.847 10.735 48.582 7.38 0.143 0.333 0.167 0.345 343.368 380.000 10.930 46 + 470000 94000.00 46.693 8.070 54.763 8.09 0.000 1.000 0.261 0.979 423.621 380.000 8.352 46 + 480000 96000.00 38.594 3.584 42.177 6.61 0.071 0.833 0.394 0.307 350.143 380.000 7.598 46 + 490000 98000.00 37.560 19.950 57.510 6.95 0.000 1.000 0.136 1.167 340.763 380.000 10.437 46 + 500000 100000.00 36.778 8.590 45.367 10.94 0.071 0.000 0.136 0.424 333.666 380.000 14.204 46 + 510000 102000.00 37.577 9.062 46.639 5.84 0.071 0.667 0.136 0.242 340.918 370.000 9.136 46 + 520000 104000.00 45.961 12.818 58.780 8.69 0.143 0.500 0.182 0.918 416.985 370.000 11.156 46 + 530000 106000.00 37.626 12.700 50.326 4.63 0.000 1.000 0.538 0.687 341.359 370.000 8.296 46 + 540000 108000.00 39.892 -2.420 37.472 4.72 0.071 0.667 0.152 0.214 361.917 370.000 7.463 46 + 550000 110000.00 36.205 12.231 48.437 5.11 0.071 0.833 0.265 0.932 328.471 370.000 8.756 46 + 560000 112000.00 34.754 4.740 39.494 5.72 0.214 0.500 0.212 0.720 315.304 370.000 8.595 46 + 570000 114000.00 37.257 12.125 49.382 8.64 0.143 0.333 0.167 1.486 338.015 370.000 11.031 46 + 580000 116000.00 40.444 14.519 54.962 6.43 0.071 0.800 0.309 0.860 366.925 370.000 8.220 46 + 590000 118000.00 37.151 1.809 38.960 7.23 0.143 0.750 0.290 1.036 337.050 370.000 8.303 46 + 600000 120000.00 37.839 5.796 43.635 6.46 0.000 1.000 0.348 0.938 343.298 370.000 7.856 46 + 610000 122000.00 40.003 10.059 50.062 6.12 0.143 0.667 0.288 0.759 362.932 370.000 8.659 46 + 620000 124000.00 39.546 8.578 48.124 10.96 0.071 0.500 0.136 0.407 358.780 370.000 14.688 46 + 630000 126000.00 36.449 1.847 38.296 4.53 0.214 0.500 0.273 0.271 330.683 370.000 7.513 46 + 640000 128000.00 32.873 7.423 40.296 6.01 0.000 1.000 0.205 1.000 298.245 370.000 9.505 46 + 650000 130000.00 39.500 4.728 44.228 5.87 0.286 0.600 0.205 1.146 358.363 370.000 7.743 46 + 660000 132000.00 31.239 6.353 37.593 6.01 0.000 1.000 0.364 1.293 283.421 370.000 8.755 46 + 670000 134000.00 33.399 18.035 51.434 9.75 0.071 0.000 0.136 0.513 303.014 370.000 12.781 46 + 680000 136000.00 35.009 5.476 40.485 7.26 0.000 1.000 0.330 0.499 317.622 370.000 9.467 46 + 690000 138000.00 32.721 5.748 38.469 7.09 0.071 0.750 0.182 0.864 296.861 370.000 9.397 46 + 700000 140000.00 30.015 3.246 33.261 4.85 0.143 0.500 0.216 0.596 272.313 370.000 8.152 46 + 710000 142000.00 39.271 8.363 47.634 6.94 0.000 1.000 0.258 0.662 356.286 370.000 9.606 46 + 720000 144000.00 40.966 7.354 48.320 5.77 0.214 0.500 0.174 0.381 371.666 370.000 8.519 46 + 730000 146000.00 43.014 8.551 51.565 6.07 0.143 0.000 0.136 0.762 390.248 370.000 10.043 46 + 740000 148000.00 35.272 3.746 39.018 6.03 0.071 0.800 0.191 0.289 320.008 370.000 8.266 46 + 750000 150000.00 40.616 -1.408 39.208 4.39 0.143 0.800 0.323 0.371 368.492 370.000 7.329 46 + 760000 152000.00 33.164 12.539 45.703 7.48 0.071 0.667 0.288 0.702 300.884 370.000 8.092 46 + 770000 154000.00 36.792 11.184 47.976 5.54 0.071 0.667 0.273 0.874 333.800 370.000 8.979 46 + 780000 156000.00 41.622 12.733 54.355 5.29 0.071 0.667 0.182 0.391 377.617 370.000 8.722 46 + 790000 158000.00 26.564 9.644 36.208 6.28 0.000 1.000 0.159 0.484 241.000 370.000 9.081 46 + 800000 160000.00 45.751 5.659 51.410 6.33 0.071 0.500 0.159 0.549 415.076 370.000 9.547 46 + 810000 162000.00 29.915 6.898 36.813 7.16 0.071 0.667 0.273 0.652 271.405 370.000 9.232 46 + 820000 164000.00 37.407 5.870 43.276 5.99 0.071 0.857 0.377 0.784 339.374 370.000 8.538 46 + 830000 166000.00 40.453 0.696 41.149 3.75 0.214 0.625 0.278 0.643 367.009 370.000 7.283 46 + 840000 168000.00 32.399 9.213 41.612 6.10 0.143 0.714 0.325 0.613 293.942 370.000 8.100 46 + 850000 170000.00 40.080 12.952 53.031 5.99 0.071 0.889 0.394 0.192 363.623 370.000 7.737 46 + 860000 172000.00 51.748 6.266 58.013 5.35 0.071 0.833 0.280 0.259 469.482 370.000 8.776 46 + 870000 174000.00 35.223 12.206 47.429 6.82 0.071 0.750 0.216 1.271 319.563 370.000 9.399 46 + 880000 176000.00 38.149 20.301 58.450 7.82 0.143 0.000 0.182 0.357 346.112 370.000 11.310 46 + 890000 178000.00 45.228 9.360 54.588 5.49 0.000 1.000 0.511 0.454 410.333 370.000 8.816 46 + 900000 180000.00 42.944 10.168 53.112 7.45 0.214 0.250 0.159 0.344 389.610 370.000 11.075 46 + 910000 182000.00 39.535 1.860 41.395 6.66 0.143 0.778 0.449 0.677 358.686 370.000 7.165 46 + 920000 184000.00 36.213 -0.945 35.268 8.00 0.071 0.750 0.159 0.546 328.544 370.000 11.202 46 + 930000 186000.00 38.412 6.127 44.539 5.24 0.000 1.000 0.409 0.576 348.493 370.000 8.818 46 + 940000 188000.00 40.058 11.389 51.447 7.77 0.000 1.000 0.182 0.314 363.429 370.000 10.438 46 + 950000 190000.00 45.103 0.632 45.735 5.86 0.071 0.857 0.312 0.324 409.195 370.000 7.885 46 + 960000 192000.00 38.633 3.797 42.430 6.20 0.143 0.714 0.318 0.414 350.499 370.000 8.419 46 + 970000 194000.00 45.656 6.231 51.887 5.92 0.143 0.600 0.182 0.378 414.213 370.000 9.929 46 + 980000 196000.00 33.204 18.718 51.923 6.69 0.071 0.500 0.182 0.344 301.246 370.000 9.830 46 + 990000 198000.00 38.295 10.332 48.626 7.65 0.071 0.500 0.182 0.788 347.430 370.000 11.192 46 + 1000000 200000.00 41.321 3.816 45.137 6.38 0.071 0.800 0.364 0.691 374.885 370.000 9.322 46