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_GB010.stat;h=bd42e9d037a5acea7284ab7fd8633bf27a886c9a;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=6840a536d8890c28b7229061ff99c07b434b8f42;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB010.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB010.stat index 6840a53..bd42e9d 100644 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB010.stat +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB010.stat @@ -1,101 +1,101 @@ 0 0.00 40.002 668.455 708.457 0.00 1.000 0.000 0.308 8.656 362.917 350.000 7.001 10 - 10000 2000.00 34.399 -8.013 26.386 5.87 0.214 0.571 0.208 1.037 312.081 350.000 7.356 10 - 20000 4000.00 29.719 5.824 35.543 6.30 0.214 0.000 0.152 2.012 269.626 350.000 10.080 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10 - 780000 156000.00 45.223 1.235 46.458 6.95 0.071 0.667 0.182 3.583 410.290 400.000 9.710 10 - 790000 158000.00 31.679 -4.649 27.029 4.04 0.214 0.571 0.338 3.263 287.404 400.000 7.825 10 - 800000 160000.00 35.016 2.130 37.147 4.48 0.143 0.600 0.545 1.546 317.686 400.000 7.576 10 - 810000 162000.00 40.604 7.257 47.861 7.31 0.143 0.333 0.182 1.790 368.384 390.000 10.715 10 - 820000 164000.00 38.671 7.394 46.065 8.18 0.000 1.000 0.227 1.877 350.843 390.000 12.373 10 - 830000 166000.00 41.105 -3.405 37.700 4.62 0.071 0.833 0.318 1.606 372.930 390.000 8.229 10 - 840000 168000.00 39.827 0.304 40.131 4.55 0.071 0.750 0.443 2.750 361.328 390.000 8.505 10 - 850000 170000.00 30.033 7.855 37.888 10.26 0.000 NaN NaN 2.971 272.475 390.000 12.982 10 - 860000 172000.00 33.214 4.671 37.886 6.21 0.071 0.667 0.167 1.473 301.336 390.000 7.654 10 - 870000 174000.00 34.978 5.360 40.338 7.21 0.000 1.000 0.227 2.018 317.339 390.000 11.450 10 - 880000 176000.00 41.438 4.028 45.466 5.81 0.071 0.000 0.136 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11.545 10 + 210000 42000.00 39.750 -1.266 38.484 5.32 0.071 0.500 0.432 2.287 360.636 360.000 8.131 10 + 220000 44000.00 42.321 -1.548 40.774 7.29 0.143 0.333 0.197 2.068 383.962 360.000 10.306 10 + 230000 46000.00 34.286 -0.374 33.912 6.88 0.071 0.800 0.218 1.062 311.058 360.000 9.642 10 + 240000 48000.00 34.130 -5.580 28.550 4.65 0.000 1.000 0.261 1.596 309.645 360.000 8.836 10 + 250000 50000.00 35.071 -6.964 28.107 8.97 0.071 0.500 0.159 1.759 318.184 360.000 12.338 10 + 260000 52000.00 29.582 -14.377 15.205 6.11 0.143 0.600 0.173 1.540 268.383 360.000 7.867 10 + 270000 54000.00 38.708 -11.045 27.664 5.10 0.214 0.250 0.352 0.900 351.183 360.000 8.414 10 + 280000 56000.00 35.991 -3.945 32.046 5.20 0.071 0.750 0.250 0.751 326.531 360.000 7.300 10 + 290000 58000.00 43.344 0.689 44.033 5.37 0.071 0.500 0.227 3.317 393.243 360.000 8.548 10 + 300000 60000.00 32.346 -2.727 29.620 4.75 0.071 0.667 0.167 4.701 293.461 360.000 8.333 10 + 310000 62000.00 30.153 -9.701 20.452 4.03 0.286 0.200 0.264 2.017 273.561 350.000 8.476 10 + 320000 64000.00 39.001 -9.238 29.763 5.10 0.000 1.000 0.402 1.614 353.840 350.000 8.134 10 + 330000 66000.00 44.676 -3.485 41.191 5.84 0.071 0.875 0.398 1.859 405.324 350.000 7.233 10 + 340000 68000.00 30.999 -10.311 20.688 6.46 0.071 0.000 0.182 3.742 281.237 350.000 11.192 10 + 350000 70000.00 34.348 -3.798 30.550 3.38 0.214 0.400 0.255 2.495 311.623 350.000 7.490 10 + 360000 72000.00 35.991 -12.639 23.352 6.28 0.214 0.500 0.197 3.216 326.528 350.000 9.777 10 + 370000 74000.00 36.239 -15.570 20.669 6.98 0.071 0.800 0.227 1.896 328.782 350.000 9.026 10 + 380000 76000.00 31.527 0.845 32.372 6.47 0.143 0.333 0.152 1.930 286.028 350.000 8.632 10 + 390000 78000.00 40.391 -0.818 39.573 6.90 0.071 0.750 0.216 1.900 366.445 350.000 8.092 10 + 400000 80000.00 32.280 -3.638 28.642 3.22 0.071 0.833 0.273 2.457 292.859 350.000 7.834 10 + 410000 82000.00 32.799 4.982 37.781 10.82 0.071 0.000 0.136 1.842 297.568 340.000 14.122 10 + 420000 84000.00 34.935 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390.000 13.182 10 + 850000 170000.00 33.265 -6.039 27.226 5.16 0.071 0.000 0.136 1.583 301.801 390.000 10.214 10 + 860000 172000.00 41.353 10.936 52.290 5.43 0.071 0.667 0.152 2.322 375.179 390.000 10.185 10 + 870000 174000.00 34.012 -5.379 28.634 6.78 0.071 0.500 0.205 1.716 308.579 390.000 9.834 10 + 880000 176000.00 35.793 13.484 49.277 8.35 0.000 NaN NaN 1.658 324.736 390.000 11.862 10 + 890000 178000.00 40.008 -6.602 33.406 6.34 0.071 0.800 0.191 2.675 362.973 390.000 8.533 10 + 900000 180000.00 34.603 16.620 51.223 6.72 0.071 0.000 0.182 1.145 313.936 390.000 10.383 10 + 910000 182000.00 29.815 -5.430 24.385 5.56 0.143 0.750 0.386 1.772 270.498 400.000 7.227 10 + 920000 184000.00 45.175 -4.723 40.452 5.25 0.214 0.400 0.164 1.667 409.851 400.000 9.014 10 + 930000 186000.00 42.125 -2.672 39.453 6.80 0.071 0.750 0.261 1.434 382.179 400.000 10.561 10 + 940000 188000.00 43.588 -2.129 41.459 5.21 0.071 0.000 0.136 1.971 395.453 400.000 8.948 10 + 950000 190000.00 33.042 -4.171 28.871 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