X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB012.stat;fp=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB012.stat;h=0000000000000000000000000000000000000000;hb=fe9e3a2f1191191edd529c64aba73f2b98723a47;hp=840b0798e59f4858eca6e6baebd81215adffea5c;hpb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;p=unres.git diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB012.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB012.stat deleted file mode 100644 index 840b079..0000000 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB012.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 26.618 670.244 696.862 0.00 1.000 0.000 0.308 8.655 241.491 370.000 7.001 12 - 10000 2000.00 26.271 -11.015 15.256 4.15 0.214 0.700 0.250 1.685 238.345 370.000 7.831 12 - 20000 4000.00 31.440 6.638 38.078 6.35 0.143 0.500 0.341 2.194 285.241 370.000 7.313 12 - 30000 6000.00 37.645 2.800 40.445 6.40 0.071 0.667 0.258 1.024 341.533 370.000 10.495 12 - 40000 8000.00 41.730 -1.754 39.976 7.20 0.071 0.000 0.136 2.714 378.597 370.000 11.750 12 - 50000 10000.00 42.204 -2.915 39.289 8.23 0.000 NaN NaN 2.359 382.899 370.000 11.305 12 - 60000 12000.00 31.337 -2.640 28.698 8.19 0.000 1.000 0.273 1.848 284.309 370.000 11.159 12 - 70000 14000.00 49.177 -13.602 35.575 5.58 0.000 1.000 0.288 1.604 446.155 370.000 8.495 12 - 80000 16000.00 43.641 8.258 51.899 6.90 0.000 1.000 0.159 1.802 395.930 370.000 11.539 12 - 90000 18000.00 37.474 -4.447 33.027 7.18 0.071 0.833 0.205 1.366 339.980 370.000 8.362 12 - 100000 20000.00 38.898 -0.912 37.985 7.46 0.071 0.750 0.182 2.311 352.900 370.000 10.567 12 - 110000 22000.00 43.448 -3.659 39.788 7.49 0.071 0.000 0.182 3.058 394.180 360.000 10.674 12 - 120000 24000.00 28.967 -4.006 24.960 6.60 0.071 0.667 0.273 1.598 262.801 360.000 9.146 12 - 130000 26000.00 37.170 8.851 46.021 7.29 0.000 NaN NaN 2.495 337.223 360.000 11.075 12 - 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360000 72000.00 29.681 -5.639 24.042 9.97 0.071 0.500 0.136 2.473 269.278 390.000 13.129 12 - 370000 74000.00 38.004 3.780 41.784 8.10 0.000 1.000 0.227 1.434 344.793 390.000 10.599 12 - 380000 76000.00 38.378 -2.571 35.807 6.14 0.071 0.000 0.136 1.805 348.181 390.000 9.215 12 - 390000 78000.00 34.991 -6.539 28.452 3.80 0.214 0.250 0.250 1.344 317.457 390.000 8.228 12 - 400000 80000.00 38.597 -13.259 25.339 5.52 0.071 0.750 0.273 2.157 350.173 390.000 9.046 12 - 410000 82000.00 45.405 -4.262 41.143 7.78 0.071 0.667 0.227 2.423 411.939 380.000 9.256 12 - 420000 84000.00 46.229 -6.213 40.015 5.06 0.071 0.750 0.205 2.538 419.412 380.000 8.856 12 - 430000 86000.00 37.829 -3.693 34.137 6.72 0.071 0.000 0.136 1.353 343.209 380.000 10.598 12 - 440000 88000.00 36.490 3.294 39.784 8.11 0.000 1.000 0.182 2.424 331.055 380.000 9.558 12 - 450000 90000.00 43.320 -7.289 36.030 6.03 0.071 0.500 0.205 0.988 393.020 380.000 9.380 12 - 460000 92000.00 41.241 -4.261 36.980 4.13 0.143 0.750 0.398 1.208 374.158 380.000 7.322 12 - 470000 94000.00 49.635 9.118 58.753 7.30 0.071 0.000 0.136 2.644 450.311 380.000 11.584 12 - 480000 96000.00 40.914 -6.870 34.044 5.70 0.071 0.750 0.398 1.675 371.196 380.000 7.464 12 - 490000 98000.00 28.925 -13.095 15.830 6.63 0.071 0.800 0.291 2.376 262.419 380.000 8.440 12 - 500000 100000.00 38.061 -4.793 33.268 5.59 0.071 0.750 0.227 1.699 345.310 380.000 9.316 12 - 510000 102000.00 34.216 -7.176 27.040 5.12 0.143 0.000 0.136 2.079 310.427 370.000 9.670 12 - 520000 104000.00 30.518 -15.603 14.915 4.65 0.214 0.625 0.250 1.025 276.872 370.000 7.561 12 - 530000 106000.00 40.059 1.770 41.830 6.59 0.071 0.667 0.182 3.853 363.438 370.000 10.210 12 - 540000 108000.00 26.033 -7.939 18.094 3.95 0.143 0.500 0.261 1.191 236.188 370.000 8.511 12 - 550000 110000.00 34.484 -10.172 24.312 8.17 0.000 1.000 0.145 1.006 312.861 370.000 10.369 12 - 560000 112000.00 41.863 2.519 44.383 10.03 0.000 1.000 0.136 1.815 379.806 370.000 12.976 12 - 570000 114000.00 45.086 7.654 52.740 5.58 0.000 1.000 0.250 2.393 409.044 370.000 9.813 12 - 580000 116000.00 39.433 6.534 45.967 7.68 0.071 0.500 0.159 1.255 357.753 370.000 10.879 12 - 590000 118000.00 36.202 -8.531 27.671 9.74 0.071 0.500 0.182 2.784 328.439 370.000 12.144 12 - 600000 120000.00 48.606 3.310 51.916 8.28 0.000 1.000 0.205 3.272 440.978 370.000 11.652 12 - 610000 122000.00 52.808 -7.150 45.658 4.04 0.000 1.000 0.288 4.603 479.100 400.000 8.504 12 - 620000 124000.00 37.038 -0.886 36.152 6.19 0.071 0.667 0.424 3.402 336.032 400.000 9.595 12 - 630000 126000.00 40.205 8.641 48.845 8.85 0.143 0.000 0.159 2.007 364.758 400.000 12.597 12 - 640000 128000.00 32.574 14.400 46.974 5.28 0.071 0.800 0.282 1.980 295.527 400.000 8.435 12 - 650000 130000.00 32.157 -3.156 29.001 6.48 0.071 0.000 0.136 0.692 291.742 400.000 10.859 12 - 660000 132000.00 44.881 5.899 50.780 7.23 0.071 0.000 0.182 3.376 407.183 400.000 11.267 12 - 670000 134000.00 33.197 10.807 44.004 5.58 0.000 NaN NaN 1.093 301.179 400.000 9.921 12 - 680000 136000.00 34.280 7.389 41.669 7.16 0.000 NaN NaN 1.453 311.003 400.000 11.859 12 - 690000 138000.00 40.675 3.777 44.452 10.31 0.143 0.000 0.159 2.106 369.023 400.000 14.079 12 - 700000 140000.00 33.165 -2.288 30.877 8.03 0.000 1.000 0.182 2.098 300.890 400.000 11.943 12 - 710000 142000.00 36.135 10.065 46.200 5.77 0.143 0.333 0.197 4.785 327.837 390.000 7.322 12 - 720000 144000.00 39.736 2.991 42.726 5.89 0.000 1.000 0.227 1.392 360.503 390.000 8.270 12 - 730000 146000.00 35.695 -1.601 34.094 6.50 0.071 0.750 0.398 2.475 323.847 390.000 8.905 12 - 740000 148000.00 33.195 5.154 38.349 7.63 0.000 1.000 0.182 1.717 301.166 390.000 10.713 12 - 750000 150000.00 38.834 -2.515 36.320 5.56 0.071 0.750 0.534 1.918 352.327 390.000 7.822 12 - 760000 152000.00 41.407 -15.963 25.444 5.99 0.071 0.800 0.400 1.569 375.665 390.000 8.139 12 - 770000 154000.00 33.838 12.708 46.546 5.67 0.000 NaN NaN 1.657 306.996 390.000 9.290 12 - 780000 156000.00 29.217 -14.795 14.423 7.05 0.071 0.500 0.182 2.925 265.076 390.000 7.668 12 - 790000 158000.00 38.434 -0.101 38.333 7.56 0.000 1.000 0.136 2.418 348.694 390.000 10.759 12 - 800000 160000.00 31.058 2.550 33.608 7.95 0.071 0.667 0.152 1.368 281.776 390.000 12.202 12 - 810000 162000.00 31.133 -0.711 30.422 8.57 0.071 0.500 0.227 1.305 282.458 380.000 12.358 12 - 820000 164000.00 41.862 3.130 44.992 6.03 0.000 1.000 0.245 2.681 379.798 380.000 9.818 12 - 830000 166000.00 38.276 17.479 55.755 6.67 0.000 NaN NaN 1.686 347.259 380.000 10.148 12 - 840000 168000.00 31.250 -17.141 14.109 5.63 0.143 0.750 0.176 2.893 283.514 380.000 8.021 12 - 850000 170000.00 35.443 -17.142 18.301 7.08 0.143 0.667 0.258 2.351 321.553 380.000 8.373 12 - 860000 172000.00 31.193 -14.320 16.873 8.05 0.071 0.667 0.227 1.499 283.001 380.000 11.985 12 - 870000 174000.00 48.211 7.115 55.326 7.71 0.286 0.333 0.167 1.436 437.397 380.000 11.668 12 - 880000 176000.00 41.959 -2.944 39.016 9.53 0.000 1.000 0.136 3.297 380.677 380.000 12.605 12 - 890000 178000.00 31.185 15.754 46.939 9.60 0.000 1.000 0.136 1.967 282.924 380.000 11.962 12 - 900000 180000.00 43.243 4.999 48.242 4.82 0.071 0.667 0.318 2.549 392.319 380.000 7.582 12 - 910000 182000.00 37.731 2.705 40.436 6.82 0.143 0.600 0.200 0.717 342.312 370.000 9.397 12 - 920000 184000.00 31.149 6.631 37.781 9.48 0.071 0.500 0.182 1.241 282.603 370.000 12.613 12 - 930000 186000.00 32.352 -2.140 30.212 5.65 0.071 0.000 0.136 1.745 293.513 370.000 8.466 12 - 940000 188000.00 37.099 -1.227 35.872 9.24 0.071 0.667 0.152 2.007 336.583 370.000 12.302 12 - 950000 190000.00 33.597 7.292 40.889 9.27 0.000 1.000 0.182 2.247 304.809 370.000 11.420 12 - 960000 192000.00 24.700 -8.028 16.673 6.08 0.214 0.571 0.325 1.061 224.094 370.000 7.567 12 - 970000 194000.00 35.486 -3.846 31.641 5.23 0.143 0.500 0.500 1.036 321.952 370.000 9.558 12 - 980000 196000.00 37.556 -5.124 32.432 4.99 0.214 0.500 0.258 2.328 340.731 370.000 8.352 12 - 990000 198000.00 44.583 -1.089 43.494 7.13 0.143 0.714 0.253 3.421 404.482 370.000 7.723 12 - 1000000 200000.00 28.331 -4.910 23.422 6.31 0.143 0.714 0.364 2.067 257.037 370.000 7.048 12