X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FLangevin%2Fff_gab%2F1L2Y_REMD_GB015.stat;fp=examples%2Funres%2Fnew%2FREMD%2FLangevin%2Fff_gab%2F1L2Y_REMD_GB015.stat;h=0000000000000000000000000000000000000000;hp=5fa6bb860ce05615bf98de532ce129bfd5f11805;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB015.stat b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB015.stat deleted file mode 100644 index 5fa6bb8..0000000 --- a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB015.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 41.798 24.561 66.359 12.87 0.000 NaN NaN 0.715 379.213 400.000 15.552 15 - 10000 2000.00 31.414 11.098 42.512 9.89 0.143 0.333 0.182 3.330 285.008 400.000 13.159 15 - 20000 4000.00 54.437 14.327 68.764 9.22 0.214 0.000 0.152 1.730 493.883 400.000 12.292 15 - 30000 6000.00 50.698 9.269 59.967 6.34 0.000 1.000 0.182 2.295 459.960 400.000 10.393 15 - 40000 8000.00 44.813 3.288 48.101 7.28 0.000 1.000 0.250 1.382 406.567 400.000 10.452 15 - 50000 10000.00 50.792 14.007 64.799 6.59 0.143 0.333 0.182 3.268 460.813 400.000 11.261 15 - 60000 12000.00 42.942 10.069 53.011 8.94 0.000 NaN NaN 2.028 389.592 400.000 12.321 15 - 70000 14000.00 45.952 -0.526 45.425 7.87 0.071 0.500 0.159 0.725 416.896 400.000 12.196 15 - 80000 16000.00 46.821 -6.048 40.774 6.79 0.000 NaN NaN 2.625 424.787 400.000 11.991 15 - 90000 18000.00 49.815 13.167 62.983 10.12 0.071 0.000 0.136 2.195 451.951 400.000 13.498 15 - 100000 20000.00 47.499 1.008 48.508 8.91 0.000 1.000 0.227 2.853 430.939 400.000 12.970 15 - 110000 22000.00 37.772 4.027 41.799 11.05 0.071 0.000 0.136 3.667 342.689 390.000 14.049 15 - 120000 24000.00 41.697 8.753 50.450 9.72 0.143 0.000 0.159 1.266 378.294 390.000 12.761 15 - 130000 26000.00 48.497 2.620 51.116 8.07 0.143 0.333 0.167 3.926 439.986 390.000 11.413 15 - 140000 28000.00 49.300 -7.509 41.790 7.37 0.071 0.750 0.170 1.318 447.272 390.000 9.043 15 - 150000 30000.00 42.534 -0.149 42.385 7.82 0.071 0.800 0.236 2.340 385.886 390.000 8.609 15 - 160000 32000.00 48.285 0.093 48.378 7.67 0.000 1.000 0.227 1.910 438.069 390.000 11.812 15 - 170000 34000.00 40.550 11.250 51.800 8.72 0.000 NaN NaN 2.164 367.891 390.000 12.817 15 - 180000 36000.00 44.443 8.717 53.160 9.88 0.071 0.500 0.205 2.066 403.206 390.000 12.443 15 - 190000 38000.00 39.230 -11.595 27.635 8.57 0.000 NaN NaN 2.153 355.916 390.000 11.648 15 - 200000 40000.00 48.701 -2.082 46.619 7.81 0.143 0.714 0.195 1.725 441.838 390.000 8.973 15 - 210000 42000.00 40.828 -8.613 32.215 7.88 0.000 1.000 0.409 2.196 370.411 380.000 8.778 15 - 220000 44000.00 37.738 -6.456 31.282 6.31 0.000 1.000 0.258 2.783 342.377 380.000 8.372 15 - 230000 46000.00 43.949 23.449 67.398 7.59 0.000 NaN NaN 3.809 398.732 380.000 12.055 15 - 240000 48000.00 38.269 7.213 45.483 6.67 0.000 1.000 0.227 1.767 347.198 380.000 11.391 15 - 250000 50000.00 61.570 15.223 76.793 6.56 0.000 1.000 0.318 1.213 558.592 380.000 10.729 15 - 260000 52000.00 43.934 9.055 52.989 8.08 0.000 NaN NaN 1.579 398.595 380.000 11.031 15 - 270000 54000.00 53.206 10.985 64.191 11.50 0.000 1.000 0.182 1.310 482.709 380.000 14.337 15 - 280000 56000.00 38.059 4.006 42.066 7.58 0.071 0.500 0.136 3.178 345.294 380.000 10.136 15 - 290000 58000.00 49.229 8.264 57.494 6.94 0.071 0.000 0.136 2.042 446.634 380.000 11.883 15 - 300000 60000.00 37.864 -5.222 32.642 12.49 0.000 1.000 0.182 3.359 343.525 380.000 15.311 15 - 310000 62000.00 45.921 8.947 54.868 10.65 0.000 NaN NaN 1.822 416.618 400.000 13.597 15 - 320000 64000.00 55.259 7.171 62.430 7.02 0.000 1.000 0.273 1.312 501.337 400.000 10.746 15 - 330000 66000.00 40.865 6.481 47.346 7.82 0.071 0.750 0.182 2.577 370.749 400.000 8.523 15 - 340000 68000.00 48.529 11.763 60.292 6.53 0.000 1.000 0.136 2.949 440.280 400.000 10.522 15 - 350000 70000.00 47.365 7.346 54.711 5.59 0.000 1.000 0.205 1.693 429.717 400.000 10.140 15 - 360000 72000.00 46.760 2.803 49.563 5.38 0.071 0.500 0.295 3.251 424.230 400.000 9.357 15 - 370000 74000.00 47.548 0.648 48.196 4.29 0.071 0.500 0.500 2.667 431.383 400.000 8.797 15 - 380000 76000.00 47.811 -1.043 46.768 6.24 0.000 NaN NaN 2.683 433.762 400.000 9.094 15 - 390000 78000.00 62.191 4.491 66.681 5.94 0.000 1.000 0.295 1.332 564.225 400.000 7.995 15 - 400000 80000.00 40.449 3.430 43.878 4.97 0.071 0.500 0.182 1.487 366.970 400.000 8.685 15 - 410000 82000.00 42.267 4.137 46.404 6.06 0.000 NaN NaN 2.019 383.470 400.000 10.096 15 - 420000 84000.00 40.677 -8.669 32.007 5.83 0.071 0.800 0.455 2.063 369.042 400.000 8.419 15 - 430000 86000.00 48.348 -12.090 36.258 5.23 0.286 0.200 0.482 1.932 438.634 400.000 8.050 15 - 440000 88000.00 45.186 -5.474 39.712 5.35 0.143 0.333 0.152 2.814 409.951 400.000 9.526 15 - 450000 90000.00 51.137 -3.621 47.516 7.23 0.071 0.000 0.136 1.797 463.944 400.000 11.190 15 - 460000 92000.00 53.649 8.182 61.831 6.70 0.000 1.000 0.364 2.584 486.731 400.000 9.751 15 - 470000 94000.00 47.752 18.800 66.552 8.57 0.000 NaN NaN 1.667 433.233 400.000 12.636 15 - 480000 96000.00 56.345 -4.251 52.094 8.34 0.143 0.333 0.182 2.778 511.189 400.000 12.567 15 - 490000 98000.00 51.803 9.289 61.092 9.27 0.000 1.000 0.136 2.654 469.983 400.000 13.043 15 - 500000 100000.00 47.575 7.319 54.894 7.30 0.071 0.000 0.136 2.417 431.622 400.000 11.625 15 - 510000 102000.00 68.323 -4.025 64.298 7.37 0.000 1.000 0.227 2.017 619.859 390.000 11.432 15 - 520000 104000.00 45.227 -0.785 44.442 4.24 0.071 0.667 0.167 2.742 410.327 390.000 8.785 15 - 530000 106000.00 46.102 2.598 48.700 4.79 0.071 0.750 0.455 2.299 418.264 390.000 8.813 15 - 540000 108000.00 40.903 5.646 46.548 4.41 0.071 0.500 0.477 1.838 371.089 390.000 9.010 15 - 550000 110000.00 47.386 2.234 49.620 6.55 0.071 0.800 0.273 1.677 429.910 390.000 9.504 15 - 560000 112000.00 63.054 16.357 79.411 10.09 0.000 NaN NaN 2.447 572.056 390.000 13.690 15 - 570000 114000.00 47.412 2.982 50.395 8.46 0.143 0.000 0.159 3.764 430.149 390.000 11.124 15 - 580000 116000.00 47.603 3.784 51.386 7.61 0.071 0.667 0.197 1.317 431.877 390.000 11.205 15 - 590000 118000.00 49.000 3.617 52.616 6.62 0.071 0.500 0.182 1.901 444.551 390.000 10.139 15 - 600000 120000.00 48.776 -10.228 38.548 7.79 0.000 NaN NaN 2.811 442.524 390.000 12.725 15 - 610000 122000.00 47.281 3.393 50.673 7.17 0.000 NaN NaN 3.423 428.953 380.000 11.442 15 - 620000 124000.00 36.450 6.091 42.540 7.73 0.071 0.667 0.167 2.204 330.689 380.000 11.504 15 - 630000 126000.00 44.360 -3.470 40.890 4.94 0.000 1.000 0.382 5.107 402.461 380.000 9.097 15 - 640000 128000.00 48.065 8.919 56.984 5.40 0.071 0.833 0.424 2.590 436.070 380.000 8.275 15 - 650000 130000.00 55.606 6.667 62.273 5.06 0.071 0.857 0.383 3.522 504.487 380.000 8.158 15 - 660000 132000.00 49.121 9.987 59.108 5.86 0.000 1.000 0.303 3.031 445.647 380.000 8.540 15 - 670000 134000.00 51.599 4.806 56.405 4.97 0.000 1.000 0.455 2.252 468.134 380.000 9.487 15 - 680000 136000.00 41.312 8.945 50.256 5.30 0.000 1.000 0.818 2.291 374.800 380.000 9.685 15 - 690000 138000.00 42.057 -14.374 27.683 5.50 0.000 1.000 0.561 1.592 381.562 380.000 9.073 15 - 700000 140000.00 35.780 1.837 37.617 6.15 0.000 1.000 0.682 1.670 324.619 380.000 9.043 15 - 710000 142000.00 41.373 4.656 46.028 4.88 0.071 0.750 0.523 2.663 375.356 370.000 7.766 15 - 720000 144000.00 46.495 -1.173 45.322 5.69 0.000 1.000 0.455 1.221 421.829 370.000 9.345 15 - 730000 146000.00 56.506 16.969 73.475 6.52 0.071 0.750 0.432 2.025 512.654 370.000 8.481 15 - 740000 148000.00 40.126 -11.368 28.758 5.74 0.071 0.900 0.509 1.764 364.045 370.000 7.420 15 - 750000 150000.00 37.860 8.914 46.774 5.72 0.071 0.500 0.477 3.559 343.481 370.000 9.974 15 - 760000 152000.00 41.874 -9.633 32.241 5.75 0.071 0.750 0.420 1.710 379.899 370.000 9.546 15 - 770000 154000.00 37.868 9.524 47.392 4.45 0.000 1.000 0.418 1.194 343.557 370.000 8.966 15 - 780000 156000.00 43.863 0.758 44.621 5.12 0.071 0.800 0.364 1.635 397.951 370.000 8.587 15 - 790000 158000.00 42.210 1.631 43.841 5.63 0.071 0.667 0.182 3.569 382.951 370.000 8.275 15 - 800000 160000.00 38.333 -17.126 21.207 3.07 0.071 0.857 0.474 1.090 347.774 370.000 7.300 15 - 810000 162000.00 45.273 -19.525 25.748 3.87 0.214 0.500 0.409 2.101 410.742 360.000 8.652 15 - 820000 164000.00 40.794 -15.962 24.832 4.50 0.214 0.571 0.377 1.742 370.108 360.000 8.188 15 - 830000 166000.00 39.685 -25.124 14.561 6.34 0.071 0.750 0.352 1.884 360.042 360.000 6.976 15 - 840000 168000.00 39.981 -5.287 34.694 5.86 0.071 0.750 0.284 1.743 362.730 360.000 7.580 15 - 850000 170000.00 43.025 -16.625 26.400 4.48 0.214 0.667 0.237 1.955 390.342 360.000 8.056 15 - 860000 172000.00 48.062 3.537 51.599 7.26 0.071 0.500 0.182 1.996 436.043 360.000 9.320 15 - 870000 174000.00 38.464 -5.757 32.707 6.32 0.000 1.000 0.205 1.413 348.964 360.000 9.341 15 - 880000 176000.00 48.820 -6.257 42.563 6.68 0.143 0.600 0.182 1.608 442.921 360.000 11.107 15 - 890000 178000.00 44.655 -8.289 36.366 6.54 0.143 0.500 0.182 1.497 405.135 360.000 9.937 15 - 900000 180000.00 46.993 -14.754 32.238 10.72 0.071 0.667 0.167 1.896 426.341 360.000 13.752 15 - 910000 182000.00 49.348 -0.668 48.679 10.79 0.000 NaN NaN 2.100 447.709 350.000 14.129 15 - 920000 184000.00 40.639 -8.874 31.765 7.96 0.000 1.000 0.227 1.321 368.695 350.000 10.334 15 - 930000 186000.00 37.454 -1.582 35.872 8.79 0.000 NaN NaN 1.903 339.805 350.000 12.701 15 - 940000 188000.00 34.689 -9.446 25.243 10.09 0.000 NaN NaN 1.633 314.719 350.000 13.824 15 - 950000 190000.00 39.889 6.210 46.099 7.91 0.071 0.000 0.136 1.638 361.894 350.000 12.580 15 - 960000 192000.00 31.296 -2.255 29.041 5.83 0.000 NaN NaN 1.171 283.931 350.000 9.794 15 - 970000 194000.00 45.738 -15.142 30.596 3.44 0.214 0.400 0.509 1.561 414.958 350.000 8.637 15 - 980000 196000.00 36.638 -8.146 28.493 6.15 0.071 0.750 0.216 5.064 332.402 350.000 8.732 15 - 990000 198000.00 52.159 -1.709 50.450 7.15 0.000 NaN NaN 1.807 473.212 350.000 8.521 15 - 1000000 200000.00 41.564 -5.102 36.463 6.29 0.071 0.857 0.409 2.006 377.094 350.000 7.216 15