X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB054.stat;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD_GB054.stat;h=0000000000000000000000000000000000000000;hb=fe9e3a2f1191191edd529c64aba73f2b98723a47;hp=ac3b0c8c32f4c63381208cd704cedf6290f31bb3;hpb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;p=unres.git diff --git a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB054.stat b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB054.stat deleted file mode 100644 index ac3b0c8..0000000 --- a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD_GB054.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 51.227 112.708 163.935 12.87 0.000 NaN NaN 4.850 464.758 380.000 15.552 54 - 10000 2000.00 36.093 9.175 45.268 5.69 0.000 1.000 0.212 0.597 327.455 380.000 8.844 54 - 20000 4000.00 42.455 1.457 43.912 5.48 0.071 0.750 0.318 0.446 385.178 380.000 8.391 54 - 30000 6000.00 37.319 8.466 45.785 6.22 0.214 0.750 0.375 0.257 338.581 380.000 7.436 54 - 40000 8000.00 38.898 0.584 39.481 4.01 0.000 1.000 0.422 0.468 352.900 380.000 7.157 54 - 50000 10000.00 41.172 12.499 53.671 9.28 0.143 0.500 0.170 0.448 373.535 380.000 11.752 54 - 60000 12000.00 38.049 10.716 48.765 4.60 0.071 0.857 0.279 0.195 345.204 380.000 7.627 54 - 70000 14000.00 34.369 13.116 47.485 6.27 0.143 0.600 0.464 0.951 311.814 380.000 7.471 54 - 80000 16000.00 28.982 14.898 43.880 7.83 0.071 0.500 0.205 1.031 262.939 380.000 10.617 54 - 90000 18000.00 44.621 13.762 58.383 8.88 0.071 0.500 0.182 1.362 404.826 380.000 12.684 54 - 100000 20000.00 31.478 4.507 35.985 6.59 0.000 1.000 0.197 0.637 285.584 380.000 9.542 54 - 110000 22000.00 31.377 13.785 45.162 9.30 0.143 0.500 0.170 0.210 284.672 370.000 11.138 54 - 120000 24000.00 39.636 4.615 44.251 4.39 0.071 0.800 0.318 0.634 359.594 370.000 7.743 54 - 130000 26000.00 33.208 7.685 40.893 7.89 0.071 0.800 0.200 0.670 301.277 370.000 10.583 54 - 140000 28000.00 40.629 5.484 46.113 8.07 0.000 1.000 0.155 0.510 368.609 370.000 10.359 54 - 150000 30000.00 43.965 -2.560 41.405 5.70 0.143 0.867 0.370 0.312 398.870 370.000 6.737 54 - 160000 32000.00 43.136 2.757 45.893 7.67 0.071 0.667 0.152 0.952 391.355 370.000 10.722 54 - 170000 34000.00 32.791 10.287 43.078 5.37 0.071 0.800 0.391 0.628 297.496 370.000 8.377 54 - 180000 36000.00 37.787 -0.832 36.954 5.53 0.286 0.714 0.419 0.592 342.822 370.000 7.616 54 - 190000 38000.00 40.897 11.101 51.998 5.97 0.071 0.800 0.209 0.797 371.036 370.000 10.058 54 - 200000 40000.00 39.823 19.908 59.732 6.95 0.000 1.000 0.288 0.383 361.299 370.000 9.703 54 - 210000 42000.00 45.571 19.638 65.208 4.97 0.071 0.500 0.727 0.796 413.441 400.000 7.700 54 - 220000 44000.00 40.543 15.270 55.813 7.13 0.000 1.000 0.227 0.668 367.828 400.000 11.055 54 - 230000 46000.00 42.018 14.909 56.928 8.13 0.143 0.000 0.136 0.474 381.213 400.000 11.713 54 - 240000 48000.00 45.514 13.132 58.646 6.15 0.143 0.600 0.518 0.454 412.928 400.000 8.375 54 - 250000 50000.00 38.648 19.923 58.571 6.73 0.000 1.000 0.136 0.562 350.633 400.000 9.951 54 - 260000 52000.00 49.557 15.432 64.989 5.11 0.071 0.800 0.336 1.202 449.609 400.000 8.119 54 - 270000 54000.00 43.467 12.830 56.297 8.36 0.000 1.000 0.218 1.184 394.352 400.000 10.311 54 - 280000 56000.00 35.594 6.474 42.068 10.93 0.000 1.000 0.182 0.470 322.930 400.000 14.297 54 - 290000 58000.00 37.082 12.407 49.489 7.41 0.071 0.667 0.182 0.206 336.424 400.000 10.103 54 - 300000 60000.00 39.356 17.948 57.304 4.85 0.000 1.000 0.182 0.690 357.059 400.000 8.945 54 - 310000 62000.00 46.654 16.876 63.530 7.98 0.000 NaN NaN 0.747 423.272 400.000 12.543 54 - 320000 64000.00 42.602 18.251 60.854 6.10 0.071 0.750 0.261 0.775 386.511 400.000 8.475 54 - 330000 66000.00 36.893 11.369 48.262 7.16 0.071 0.800 0.236 0.294 334.713 400.000 7.741 54 - 340000 68000.00 43.733 15.194 58.927 7.92 0.071 0.800 0.273 1.085 396.769 400.000 9.523 54 - 350000 70000.00 36.130 5.522 41.651 8.13 0.000 1.000 0.159 0.469 327.789 400.000 11.698 54 - 360000 72000.00 38.515 1.530 40.045 5.03 0.143 0.500 0.386 0.173 349.427 400.000 8.142 54 - 370000 74000.00 42.421 15.958 58.379 5.94 0.000 1.000 0.136 0.466 384.862 400.000 8.088 54 - 380000 76000.00 43.647 18.476 62.123 5.61 0.000 NaN NaN 0.524 395.984 400.000 9.239 54 - 390000 78000.00 32.556 21.431 53.986 10.20 0.000 1.000 0.227 0.689 295.362 400.000 13.525 54 - 400000 80000.00 37.880 8.882 46.762 4.72 0.071 0.889 0.247 0.609 343.670 400.000 6.997 54 - 410000 82000.00 32.373 9.877 42.250 6.64 0.000 1.000 0.136 0.714 293.702 380.000 10.799 54 - 420000 84000.00 39.767 5.780 45.546 5.09 0.000 1.000 0.364 0.523 360.782 380.000 8.335 54 - 430000 86000.00 43.819 9.322 53.141 6.33 0.071 0.500 0.250 0.099 397.548 380.000 10.711 54 - 440000 88000.00 40.608 3.055 43.662 6.20 0.143 0.800 0.295 0.264 368.414 380.000 7.166 54 - 450000 90000.00 36.390 8.665 45.055 6.28 0.214 0.571 0.201 0.658 330.147 380.000 7.907 54 - 460000 92000.00 28.126 5.999 34.125 6.82 0.143 0.333 0.182 0.215 255.177 380.000 10.038 54 - 470000 94000.00 38.837 8.679 47.516 4.89 0.286 0.000 0.261 0.233 352.350 380.000 8.283 54 - 480000 96000.00 45.863 -0.405 45.458 3.40 0.214 0.500 0.189 0.878 416.094 380.000 7.711 54 - 490000 98000.00 50.184 0.556 50.740 6.07 0.071 0.667 0.242 0.690 455.296 380.000 8.980 54 - 500000 100000.00 35.201 22.426 57.627 8.04 0.286 0.429 0.182 0.580 319.359 380.000 10.368 54 - 510000 102000.00 47.630 5.584 53.214 9.57 0.071 0.000 0.136 0.523 432.122 380.000 12.314 54 - 520000 104000.00 37.152 9.490 46.642 5.88 0.143 0.667 0.258 0.611 337.064 380.000 7.568 54 - 530000 106000.00 27.262 15.528 42.790 7.44 0.071 0.667 0.182 1.701 247.335 380.000 11.438 54 - 540000 108000.00 43.655 18.510 62.165 6.00 0.000 1.000 0.159 0.377 396.060 380.000 10.489 54 - 550000 110000.00 37.778 6.866 44.644 6.94 0.000 1.000 0.336 0.862 342.741 380.000 8.774 54 - 560000 112000.00 34.780 18.100 52.881 5.95 0.143 0.000 0.159 1.059 315.545 380.000 10.227 54 - 570000 114000.00 31.675 11.610 43.285 4.92 0.000 1.000 0.375 0.450 287.373 380.000 8.452 54 - 580000 116000.00 44.187 4.432 48.620 4.40 0.143 0.333 0.152 0.499 400.889 380.000 9.024 54 - 590000 118000.00 40.087 17.868 57.955 6.17 0.000 1.000 0.205 0.162 363.687 380.000 10.518 54 - 600000 120000.00 44.901 3.872 48.774 6.94 0.000 1.000 0.485 0.854 407.368 380.000 7.663 54 - 610000 122000.00 35.343 0.317 35.660 4.75 0.071 0.857 0.201 0.330 320.653 360.000 8.751 54 - 620000 124000.00 28.270 9.966 38.236 6.62 0.143 0.600 0.173 0.186 256.479 360.000 8.592 54 - 630000 126000.00 37.635 12.288 49.923 7.54 0.071 0.667 0.152 0.265 341.440 360.000 11.862 54 - 640000 128000.00 33.102 10.508 43.610 5.90 0.071 0.833 0.462 0.427 300.323 360.000 8.030 54 - 650000 130000.00 35.980 5.028 41.008 8.37 0.071 0.800 0.173 0.416 326.431 360.000 11.635 54 - 660000 132000.00 31.377 -0.454 30.923 6.15 0.143 0.846 0.343 0.463 284.670 360.000 8.246 54 - 670000 134000.00 39.217 11.221 50.438 7.68 0.000 1.000 0.205 0.294 355.800 360.000 9.591 54 - 680000 136000.00 36.054 11.975 48.029 5.92 0.143 0.750 0.369 1.054 327.101 360.000 7.662 54 - 690000 138000.00 32.577 -1.171 31.406 5.31 0.071 0.857 0.227 0.420 295.558 360.000 7.240 54 - 700000 140000.00 43.943 7.301 51.244 7.53 0.143 0.333 0.167 0.357 398.671 360.000 11.157 54 - 710000 142000.00 39.152 -8.293 30.859 3.87 0.143 0.750 0.278 0.283 355.207 350.000 7.742 54 - 720000 144000.00 34.838 3.908 38.746 4.42 0.000 1.000 0.291 0.303 316.068 350.000 7.456 54 - 730000 146000.00 41.218 -5.064 36.154 5.17 0.143 0.778 0.323 0.292 373.955 350.000 6.929 54 - 740000 148000.00 54.903 5.511 60.414 5.96 0.071 0.667 0.212 1.053 498.112 350.000 10.384 54 - 750000 150000.00 36.872 12.765 49.637 3.21 0.143 0.667 0.212 0.922 334.521 350.000 7.195 54 - 760000 152000.00 50.760 -1.420 49.340 4.74 0.071 0.857 0.175 0.207 460.518 350.000 7.846 54 - 770000 154000.00 32.975 -4.706 28.268 6.16 0.000 1.000 0.391 0.880 299.162 350.000 7.942 54 - 780000 156000.00 34.644 4.111 38.755 7.24 0.000 1.000 0.239 0.645 314.311 350.000 10.926 54 - 790000 158000.00 31.823 -2.861 28.962 3.96 0.286 0.500 0.165 0.674 288.714 350.000 7.867 54 - 800000 160000.00 38.321 4.360 42.680 6.91 0.000 1.000 0.136 0.369 347.664 350.000 10.619 54 - 810000 162000.00 35.565 3.708 39.273 5.50 0.071 0.833 0.439 0.968 322.666 350.000 7.720 54 - 820000 164000.00 32.127 -2.680 29.447 6.74 0.071 0.500 0.159 0.318 291.474 350.000 9.168 54 - 830000 166000.00 46.775 1.828 48.603 5.47 0.214 0.700 0.168 0.408 424.367 350.000 9.027 54 - 840000 168000.00 30.943 10.749 41.691 5.30 0.071 0.750 0.341 0.386 280.727 350.000 8.186 54 - 850000 170000.00 35.242 9.324 44.566 6.21 0.071 0.750 0.273 0.518 319.738 350.000 9.033 54 - 860000 172000.00 34.369 -0.605 33.764 6.26 0.071 0.800 0.327 0.335 311.813 350.000 7.003 54 - 870000 174000.00 37.836 -1.058 36.778 6.83 0.143 0.778 0.192 0.228 343.270 350.000 8.618 54 - 880000 176000.00 29.693 -4.094 25.599 6.17 0.143 0.667 0.295 0.239 269.390 350.000 7.674 54 - 890000 178000.00 33.802 7.247 41.049 6.33 0.071 0.857 0.279 0.195 306.667 350.000 8.079 54 - 900000 180000.00 32.521 -9.784 22.737 4.50 0.143 0.846 0.378 1.420 295.049 350.000 6.993 54 - 910000 182000.00 31.413 -3.562 27.850 6.08 0.071 0.909 0.318 0.321 284.991 330.000 7.497 54 - 920000 184000.00 33.710 13.335 47.044 6.95 0.071 0.750 0.182 1.298 305.831 330.000 9.956 54 - 930000 186000.00 37.005 -7.783 29.222 3.73 0.214 0.700 0.259 0.476 335.728 330.000 6.994 54 - 940000 188000.00 29.562 -4.329 25.233 5.51 0.143 0.667 0.159 0.544 268.200 330.000 8.580 54 - 950000 190000.00 26.022 -10.822 15.200 4.04 0.143 0.750 0.170 0.187 236.087 330.000 8.113 54 - 960000 192000.00 22.696 -10.694 12.002 3.65 0.214 0.625 0.205 0.135 205.913 330.000 7.749 54 - 970000 194000.00 30.413 1.794 32.208 5.62 0.071 0.909 0.240 0.841 275.923 330.000 8.122 54 - 980000 196000.00 33.293 -5.818 27.475 8.33 0.071 0.750 0.170 1.098 302.054 330.000 10.593 54 - 990000 198000.00 29.446 -9.683 19.763 5.26 0.143 0.750 0.182 0.585 267.149 330.000 8.373 54 - 1000000 200000.00 48.041 -17.553 30.487 2.85 0.286 0.429 0.169 0.693 435.851 330.000 8.007 54