X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2F1L2Y_REMD_GB014.stat;fp=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2F1L2Y_REMD_GB014.stat;h=0000000000000000000000000000000000000000;hp=28885b455702bcc31235885381de09ea8cce2a09;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD_GB014.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD_GB014.stat deleted file mode 100644 index 28885b4..0000000 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD_GB014.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 54.358 69.937 124.296 0.00 1.000 0.000 0.308 1.973 493.167 390.000 7.001 14 - 10000 2000.00 36.581 14.229 50.809 4.41 0.143 0.750 0.466 0.378 331.879 390.000 8.060 14 - 20000 4000.00 40.622 3.894 44.516 5.16 0.071 0.833 0.212 1.094 368.544 390.000 8.958 14 - 30000 6000.00 37.559 9.617 47.176 6.82 0.143 0.500 0.136 0.461 340.755 390.000 9.968 14 - 40000 8000.00 31.917 -1.979 29.938 5.16 0.143 0.714 0.461 1.141 289.563 390.000 7.486 14 - 50000 10000.00 39.135 13.732 52.867 6.27 0.000 1.000 0.182 0.716 355.053 390.000 8.799 14 - 60000 12000.00 48.695 8.214 56.909 6.36 0.143 0.000 0.159 0.465 441.787 390.000 10.383 14 - 70000 14000.00 36.653 11.328 47.981 7.61 0.143 0.600 0.173 0.594 332.533 390.000 9.128 14 - 80000 16000.00 35.858 7.091 42.949 5.37 0.071 0.750 0.284 0.283 325.324 390.000 8.148 14 - 90000 18000.00 42.010 22.327 64.336 4.45 0.143 0.500 0.148 0.716 381.133 390.000 8.047 14 - 100000 20000.00 46.342 15.951 62.292 7.93 0.000 1.000 0.242 0.651 420.435 390.000 9.114 14 - 110000 22000.00 38.196 13.096 51.292 5.32 0.143 0.600 0.182 0.212 346.535 380.000 8.134 14 - 120000 24000.00 40.769 8.920 49.689 5.03 0.214 0.500 0.220 0.596 369.881 380.000 8.940 14 - 130000 26000.00 47.087 9.747 56.834 4.69 0.214 0.571 0.506 0.458 427.202 380.000 7.063 14 - 140000 28000.00 37.513 -1.229 36.284 5.58 0.143 0.750 0.364 0.439 340.337 380.000 7.235 14 - 150000 30000.00 37.396 6.033 43.429 8.58 0.000 NaN NaN 1.004 339.276 380.000 11.011 14 - 160000 32000.00 37.991 13.289 51.280 5.78 0.143 0.500 0.307 0.743 344.674 380.000 8.545 14 - 170000 34000.00 34.095 19.863 53.958 5.02 0.071 0.750 0.148 0.571 309.327 380.000 9.417 14 - 180000 36000.00 30.304 13.199 43.502 10.03 0.000 NaN NaN 0.843 274.930 380.000 13.626 14 - 190000 38000.00 41.030 1.941 42.972 5.23 0.071 0.750 0.159 0.376 372.249 380.000 8.122 14 - 200000 40000.00 38.484 5.323 43.807 5.20 0.143 0.778 0.298 1.371 349.144 380.000 7.491 14 - 210000 42000.00 50.907 9.122 60.029 3.60 0.214 0.700 0.323 0.980 461.855 370.000 7.659 14 - 220000 44000.00 39.210 18.295 57.506 4.05 0.143 0.000 0.136 0.408 355.738 370.000 8.724 14 - 230000 46000.00 29.652 6.100 35.752 5.42 0.000 1.000 0.193 0.413 269.014 370.000 8.649 14 - 240000 48000.00 41.923 12.188 54.111 6.04 0.071 0.889 0.293 0.429 380.346 370.000 8.786 14 - 250000 50000.00 41.558 4.036 45.593 6.78 0.143 0.667 0.242 0.696 377.033 370.000 7.906 14 - 260000 52000.00 35.345 3.136 38.480 6.09 0.000 1.000 0.212 0.971 320.665 370.000 9.817 14 - 270000 54000.00 38.233 8.382 46.615 5.35 0.143 0.667 0.477 0.141 346.874 370.000 8.242 14 - 280000 56000.00 46.056 -3.824 42.232 7.34 0.143 0.750 0.307 1.094 417.847 370.000 8.335 14 - 290000 58000.00 34.668 10.607 45.275 6.03 0.143 0.333 0.152 0.609 314.527 370.000 10.769 14 - 300000 60000.00 33.575 13.587 47.161 5.00 0.143 0.333 0.212 0.624 304.607 370.000 8.572 14 - 310000 62000.00 43.600 22.515 66.116 5.37 0.000 1.000 0.182 0.586 395.565 400.000 7.598 14 - 320000 64000.00 30.196 13.335 43.531 6.71 0.143 0.333 0.152 0.575 273.955 400.000 9.337 14 - 330000 66000.00 32.031 0.704 32.736 4.57 0.214 0.625 0.398 0.279 290.605 400.000 7.502 14 - 340000 68000.00 35.148 23.489 58.637 5.31 0.000 NaN NaN 0.154 318.884 400.000 9.346 14 - 350000 70000.00 42.595 17.553 60.148 5.70 0.000 1.000 0.455 1.051 386.446 400.000 7.695 14 - 360000 72000.00 48.495 12.269 60.764 5.87 0.071 0.833 0.371 1.024 439.976 400.000 8.110 14 - 370000 74000.00 37.215 11.993 49.207 7.91 0.000 1.000 0.273 0.336 337.629 400.000 8.782 14 - 380000 76000.00 43.220 12.039 55.259 5.36 0.071 0.800 0.318 0.162 392.111 400.000 7.536 14 - 390000 78000.00 36.969 -1.325 35.644 4.54 0.214 0.625 0.358 0.592 335.401 400.000 7.987 14 - 400000 80000.00 41.952 16.808 58.760 4.69 0.071 0.917 0.375 0.708 380.610 400.000 8.055 14 - 410000 82000.00 36.052 9.631 45.683 7.19 0.143 0.500 0.216 0.453 327.081 390.000 10.174 14 - 420000 84000.00 32.238 17.039 49.276 4.44 0.143 0.667 0.288 0.539 292.476 390.000 8.196 14 - 430000 86000.00 34.362 12.164 46.526 6.83 0.000 1.000 0.136 0.798 311.750 390.000 8.506 14 - 440000 88000.00 41.975 22.674 64.649 7.55 0.071 0.000 0.136 0.512 380.819 390.000 11.663 14 - 450000 90000.00 36.686 5.515 42.202 6.75 0.143 0.500 0.170 0.646 332.838 390.000 9.102 14 - 460000 92000.00 41.367 3.375 44.743 7.60 0.214 0.500 0.242 0.360 375.306 390.000 8.196 14 - 470000 94000.00 42.702 6.232 48.934 5.02 0.143 0.500 0.216 0.775 387.416 390.000 8.938 14 - 480000 96000.00 42.964 10.927 53.891 4.91 0.143 0.500 0.386 0.815 389.793 390.000 7.982 14 - 490000 98000.00 42.694 7.998 50.691 5.77 0.071 0.500 0.136 0.623 387.338 390.000 8.969 14 - 500000 100000.00 44.684 8.691 53.374 7.57 0.143 0.333 0.167 0.567 405.392 390.000 10.129 14 - 510000 102000.00 48.646 10.116 58.762 4.99 0.000 1.000 0.303 0.252 441.342 380.000 8.950 14 - 520000 104000.00 42.852 17.909 60.761 6.65 0.071 0.750 0.307 0.292 388.778 380.000 9.658 14 - 530000 106000.00 38.656 7.949 46.605 6.15 0.214 0.571 0.403 0.406 350.707 380.000 6.846 14 - 540000 108000.00 35.516 1.493 37.010 5.47 0.000 1.000 0.348 0.485 322.224 380.000 7.117 14 - 550000 110000.00 35.975 -3.333 32.642 7.15 0.214 0.571 0.175 0.623 326.382 380.000 8.840 14 - 560000 112000.00 42.847 10.051 52.898 5.40 0.000 1.000 0.409 0.632 388.729 380.000 8.074 14 - 570000 114000.00 48.645 6.949 55.594 5.04 0.143 0.600 0.255 0.291 441.335 380.000 8.415 14 - 580000 116000.00 30.176 9.958 40.134 4.63 0.214 0.250 0.182 0.385 273.775 380.000 7.979 14 - 590000 118000.00 35.814 15.732 51.546 7.38 0.071 0.750 0.148 0.355 324.921 380.000 11.197 14 - 600000 120000.00 38.295 9.724 48.019 6.42 0.000 1.000 0.227 0.398 347.429 380.000 8.133 14 - 610000 122000.00 38.461 24.215 62.675 9.03 0.000 NaN NaN 0.666 348.935 370.000 12.565 14 - 620000 124000.00 41.049 7.653 48.702 4.24 0.071 0.750 0.534 0.397 372.417 370.000 7.722 14 - 630000 126000.00 43.692 4.935 48.627 5.86 0.000 1.000 0.258 0.585 396.397 370.000 8.519 14 - 640000 128000.00 41.978 5.735 47.712 5.07 0.143 0.667 0.136 1.005 380.843 370.000 10.026 14 - 650000 130000.00 38.685 2.374 41.059 6.15 0.071 0.667 0.182 0.416 350.969 370.000 9.864 14 - 660000 132000.00 43.129 8.138 51.267 3.96 0.143 0.750 0.426 0.688 391.290 370.000 7.187 14 - 670000 134000.00 34.358 6.619 40.978 8.74 0.000 1.000 0.182 0.829 311.715 370.000 11.633 14 - 680000 136000.00 33.983 0.713 34.696 4.84 0.286 0.556 0.429 0.328 308.308 370.000 7.929 14 - 690000 138000.00 38.987 11.739 50.727 3.23 0.357 0.583 0.277 0.455 353.713 370.000 6.935 14 - 700000 140000.00 36.725 2.888 39.613 4.67 0.071 0.889 0.273 0.693 333.190 370.000 8.028 14 - 710000 142000.00 38.786 9.894 48.680 4.47 0.143 0.714 0.234 0.553 351.883 360.000 7.901 14 - 720000 144000.00 35.445 11.268 46.713 5.18 0.143 0.750 0.250 0.378 321.579 360.000 7.393 14 - 730000 146000.00 40.100 3.741 43.841 6.30 0.143 0.714 0.195 0.606 363.806 360.000 8.290 14 - 740000 148000.00 43.482 11.943 55.425 8.04 0.143 0.667 0.144 0.618 394.492 360.000 10.897 14 - 750000 150000.00 43.350 2.463 45.813 5.43 0.214 0.571 0.182 0.776 393.294 360.000 8.739 14 - 760000 152000.00 41.367 7.531 48.898 6.78 0.143 0.500 0.170 0.561 375.304 360.000 10.943 14 - 770000 154000.00 43.525 -1.954 41.571 5.74 0.071 0.889 0.338 1.231 394.883 360.000 9.115 14 - 780000 156000.00 40.073 4.619 44.692 6.05 0.000 1.000 0.212 0.715 363.559 360.000 8.729 14 - 790000 158000.00 30.804 4.505 35.309 4.93 0.214 0.500 0.235 0.705 279.468 360.000 8.609 14 - 800000 160000.00 34.994 5.964 40.957 7.39 0.000 1.000 0.318 0.413 317.480 360.000 7.710 14 - 810000 162000.00 36.322 7.963 44.286 7.00 0.000 1.000 0.227 0.233 329.536 380.000 9.040 14 - 820000 164000.00 50.991 8.022 59.013 4.93 0.071 0.875 0.290 0.623 462.621 380.000 6.966 14 - 830000 166000.00 47.286 10.684 57.970 6.48 0.000 1.000 0.182 0.881 429.005 380.000 9.647 14 - 840000 168000.00 44.144 -1.165 42.979 5.24 0.214 0.750 0.314 0.611 400.501 380.000 8.149 14 - 850000 170000.00 31.902 10.457 42.358 5.31 0.000 1.000 0.636 0.467 289.430 380.000 7.790 14 - 860000 172000.00 47.506 16.492 63.998 6.02 0.214 0.667 0.258 0.376 430.998 380.000 7.386 14 - 870000 174000.00 49.784 12.035 61.820 9.76 0.143 0.333 0.182 0.275 451.669 380.000 11.682 14 - 880000 176000.00 35.042 19.332 54.374 6.86 0.000 1.000 0.205 0.113 317.916 380.000 10.955 14 - 890000 178000.00 45.710 11.863 57.572 8.60 0.071 0.500 0.205 0.210 414.702 380.000 11.330 14 - 900000 180000.00 36.839 14.411 51.250 4.98 0.143 0.714 0.305 0.600 334.218 380.000 7.590 14 - 910000 182000.00 34.672 13.906 48.578 9.47 0.000 1.000 0.227 0.641 314.564 400.000 12.562 14 - 920000 184000.00 45.136 13.942 59.078 5.70 0.071 0.500 0.205 1.475 409.501 400.000 8.940 14 - 930000 186000.00 44.551 6.612 51.162 7.57 0.000 1.000 0.398 0.759 404.189 400.000 7.575 14 - 940000 188000.00 53.098 4.325 57.423 5.95 0.214 0.727 0.455 1.208 481.730 400.000 6.955 14 - 950000 190000.00 50.318 15.506 65.823 4.71 0.071 0.667 0.242 0.457 456.506 400.000 8.818 14 - 960000 192000.00 38.636 21.560 60.195 5.93 0.000 1.000 0.182 0.503 350.524 400.000 9.422 14 - 970000 194000.00 50.817 18.494 69.311 6.26 0.071 0.750 0.227 0.635 461.036 400.000 8.318 14 - 980000 196000.00 41.857 22.100 63.956 4.95 0.000 1.000 0.312 0.246 379.744 400.000 7.336 14 - 990000 198000.00 46.385 7.427 53.813 6.73 0.000 1.000 0.318 0.426 420.833 400.000 7.215 14 - 1000000 200000.00 34.052 15.446 49.498 7.04 0.071 0.750 0.330 0.314 308.940 400.000 10.184 14