X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB010.stat;h=0e309a88c79c56fa5c744cc94b8c27b53ab3a6a9;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=07c0c4f3e73ec46b33d0441bcfb6fe80eb131631;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB010.stat b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB010.stat index 07c0c4f..0e309a8 100644 --- a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB010.stat +++ b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB010.stat @@ -1,101 +1,101 @@ 0 0.00 40.911 24.593 65.504 12.87 0.000 NaN NaN 0.708 371.162 350.000 15.552 10 - 10000 2000.00 34.038 -3.163 30.875 6.82 0.143 0.500 0.182 2.657 308.811 350.000 10.634 10 - 20000 4000.00 35.707 -8.590 27.117 5.97 0.143 0.714 0.325 1.349 323.951 350.000 7.707 10 - 30000 6000.00 31.536 -20.241 11.294 4.85 0.143 0.500 0.375 0.860 286.107 350.000 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1.643 289.023 370.000 12.700 10 - 900000 180000.00 35.949 -7.646 28.303 7.92 0.000 1.000 0.136 0.925 326.150 370.000 12.534 10 - 910000 182000.00 30.672 -12.733 17.939 7.40 0.000 1.000 0.258 1.164 278.274 360.000 11.360 10 - 920000 184000.00 35.178 -1.221 33.957 4.48 0.071 0.857 0.195 3.556 319.157 360.000 8.297 10 - 930000 186000.00 33.636 -3.810 29.826 6.24 0.143 0.000 0.159 1.551 305.163 360.000 10.739 10 - 940000 188000.00 31.718 -0.967 30.751 5.84 0.071 0.750 0.352 1.264 287.764 360.000 8.745 10 - 950000 190000.00 33.531 -6.744 26.787 4.98 0.143 0.667 0.455 2.034 304.213 360.000 7.835 10 - 960000 192000.00 35.948 -4.447 31.501 6.09 0.071 0.833 0.258 1.585 326.142 360.000 9.497 10 - 970000 194000.00 29.569 3.418 32.987 6.75 0.071 0.750 0.273 1.888 268.261 360.000 8.524 10 - 980000 196000.00 36.129 1.307 37.436 7.17 0.071 0.667 0.167 1.689 327.778 360.000 10.497 10 - 990000 198000.00 29.571 -1.090 28.482 8.51 0.071 0.000 0.182 2.217 268.287 360.000 12.732 10 - 1000000 200000.00 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390.000 11.677 10 + 220000 44000.00 40.561 3.828 44.389 7.52 0.000 1.000 0.273 1.342 367.994 390.000 11.318 10 + 230000 46000.00 43.350 3.087 46.437 6.64 0.000 1.000 0.227 2.403 393.292 390.000 10.459 10 + 240000 48000.00 36.626 -4.050 32.576 5.84 0.000 1.000 0.182 1.901 332.290 390.000 9.602 10 + 250000 50000.00 38.306 -4.841 33.465 6.26 0.071 0.000 0.182 0.988 347.532 390.000 9.856 10 + 260000 52000.00 37.154 -2.935 34.219 11.70 0.000 NaN NaN 2.225 337.079 390.000 15.650 10 + 270000 54000.00 36.513 -1.475 35.037 5.24 0.000 1.000 0.136 1.717 331.263 390.000 8.992 10 + 280000 56000.00 39.517 -10.405 29.112 6.30 0.071 0.875 0.477 1.792 358.516 390.000 7.446 10 + 290000 58000.00 44.776 8.194 52.970 8.64 0.000 NaN NaN 2.649 406.234 390.000 13.162 10 + 300000 60000.00 35.783 -5.410 30.373 4.34 0.071 0.800 0.318 2.948 324.641 390.000 8.674 10 + 310000 62000.00 38.003 6.338 44.342 11.07 0.000 NaN NaN 1.941 344.787 380.000 14.213 10 + 320000 64000.00 40.460 -6.665 33.795 6.92 0.143 0.333 0.197 1.760 367.073 380.000 10.330 10 + 330000 66000.00 51.958 13.450 65.408 6.36 0.000 NaN NaN 3.393 471.391 380.000 9.963 10 + 340000 68000.00 34.881 -9.472 25.409 7.24 0.071 0.800 0.209 2.642 316.457 380.000 8.708 10 + 350000 70000.00 37.554 2.327 39.881 4.42 0.071 0.500 0.136 1.859 340.710 380.000 9.646 10 + 360000 72000.00 36.030 0.085 36.115 7.15 0.000 NaN NaN 2.709 326.885 380.000 11.704 10 + 370000 74000.00 38.496 7.391 45.886 9.03 0.000 NaN NaN 1.796 349.252 380.000 12.687 10 + 380000 76000.00 37.155 -15.702 21.452 6.80 0.143 0.667 0.379 2.037 337.087 380.000 7.575 10 + 390000 78000.00 43.989 -4.173 39.817 7.02 0.071 0.875 0.375 2.674 399.093 380.000 7.959 10 + 400000 80000.00 36.381 4.395 40.776 9.00 0.000 NaN NaN 1.797 330.068 380.000 12.967 10 + 410000 82000.00 43.832 -6.559 37.274 6.11 0.000 1.000 0.341 1.351 397.669 400.000 10.134 10 + 420000 84000.00 47.570 4.997 52.567 7.27 0.000 NaN NaN 1.203 431.582 400.000 11.120 10 + 430000 86000.00 37.735 0.458 38.192 5.66 0.071 0.833 0.341 1.324 342.348 400.000 7.287 10 + 440000 88000.00 37.503 12.151 49.653 5.56 0.071 0.667 0.303 1.553 340.242 400.000 8.601 10 + 450000 90000.00 31.394 13.819 45.213 10.70 0.071 0.500 0.136 1.157 284.819 400.000 13.687 10 + 460000 92000.00 35.945 5.253 41.198 5.75 0.000 1.000 0.530 1.861 326.112 400.000 9.640 10 + 470000 94000.00 34.083 4.427 38.510 7.51 0.071 0.500 0.227 2.705 309.220 400.000 11.601 10 + 480000 96000.00 52.316 6.296 58.613 8.31 0.071 0.000 0.136 1.891 474.641 400.000 12.839 10 + 490000 98000.00 38.415 -2.494 35.921 7.54 0.000 NaN NaN 1.909 348.525 400.000 11.418 10 + 500000 100000.00 39.402 9.272 48.675 7.98 0.143 0.000 0.136 1.506 357.476 400.000 12.347 10 + 510000 102000.00 38.338 -2.030 36.309 5.15 0.000 NaN NaN 1.660 347.825 390.000 10.074 10 + 520000 104000.00 39.754 10.336 50.090 6.49 0.071 0.750 0.250 1.308 360.673 390.000 8.499 10 + 530000 106000.00 39.354 7.236 46.590 7.64 0.000 1.000 0.136 2.743 357.042 390.000 9.913 10 + 540000 108000.00 39.483 -3.328 36.155 5.60 0.143 0.600 0.318 1.882 358.209 390.000 7.406 10 + 550000 110000.00 38.591 -4.331 34.260 8.42 0.000 1.000 0.264 2.101 350.117 390.000 9.983 10 + 560000 112000.00 32.990 0.513 33.503 9.46 0.000 1.000 0.182 2.088 299.303 390.000 13.092 10 + 570000 114000.00 34.825 3.301 38.126 7.77 0.000 1.000 0.136 3.096 315.949 390.000 11.787 10 + 580000 116000.00 23.560 1.378 24.938 5.83 0.071 0.875 0.449 1.085 213.751 390.000 7.899 10 + 590000 118000.00 41.687 -0.231 41.455 8.64 0.000 1.000 0.205 1.113 378.204 390.000 11.921 10 + 600000 120000.00 34.399 -9.760 24.639 6.33 0.000 1.000 0.250 1.582 312.082 390.000 7.730 10 + 610000 122000.00 50.787 5.865 56.652 6.38 0.071 0.667 0.409 1.744 460.762 380.000 8.553 10 + 620000 124000.00 39.985 -3.011 36.974 6.25 0.071 0.667 0.167 0.789 362.769 380.000 9.541 10 + 630000 126000.00 41.284 -0.441 40.844 11.46 0.000 NaN NaN 1.149 374.552 380.000 14.704 10 + 640000 128000.00 36.479 1.148 37.627 8.04 0.071 0.000 0.182 1.902 330.959 380.000 11.538 10 + 650000 130000.00 37.294 2.109 39.403 6.40 0.214 0.250 0.170 1.573 338.347 380.000 10.616 10 + 660000 132000.00 39.611 -2.088 37.523 6.24 0.143 0.333 0.242 2.214 359.369 380.000 9.924 10 + 670000 134000.00 31.018 6.549 37.567 10.20 0.000 1.000 0.136 1.138 281.409 380.000 13.999 10 + 680000 136000.00 37.711 3.990 41.702 6.92 0.000 1.000 0.136 3.167 342.138 380.000 11.407 10 + 690000 138000.00 36.798 3.345 40.143 8.72 0.071 0.500 0.205 2.131 333.852 380.000 10.235 10 + 700000 140000.00 49.302 -0.271 49.031 4.52 0.143 0.750 0.335 1.592 447.295 380.000 7.674 10 + 710000 142000.00 35.633 -3.257 32.376 7.07 0.000 NaN NaN 1.682 323.278 370.000 9.272 10 + 720000 144000.00 28.790 -3.009 25.782 8.11 0.071 0.000 0.136 2.419 261.200 370.000 12.506 10 + 730000 146000.00 43.301 -3.002 40.299 5.93 0.071 0.000 0.136 3.258 392.851 370.000 9.279 10 + 740000 148000.00 46.787 5.097 51.884 6.57 0.000 NaN NaN 2.187 424.478 370.000 11.172 10 + 750000 150000.00 37.193 2.569 39.763 5.56 0.071 0.500 0.273 2.212 337.437 370.000 9.024 10 + 760000 152000.00 36.436 0.448 36.884 5.86 0.071 0.667 0.636 2.877 330.566 370.000 8.663 10 + 770000 154000.00 35.834 2.730 38.564 10.57 0.143 0.333 0.167 2.177 325.106 370.000 13.140 10 + 780000 156000.00 45.937 5.383 51.320 5.67 0.143 0.333 0.258 2.822 416.762 370.000 9.955 10 + 790000 158000.00 30.566 -2.797 27.769 6.44 0.071 0.667 0.394 2.701 277.310 370.000 7.883 10 + 800000 160000.00 33.918 1.521 35.439 6.59 0.000 1.000 0.409 2.852 307.722 370.000 9.991 10 + 810000 162000.00 36.948 8.630 45.578 7.26 0.000 1.000 0.212 3.286 335.215 390.000 8.788 10 + 820000 164000.00 38.577 12.024 50.601 4.82 0.071 0.750 0.557 2.079 349.995 390.000 7.971 10 + 830000 166000.00 36.643 1.388 38.032 9.85 0.000 1.000 0.182 1.445 332.448 390.000 13.248 10 + 840000 168000.00 38.750 0.323 39.073 6.52 0.000 NaN NaN 2.680 351.561 390.000 8.497 10 + 850000 170000.00 29.413 4.521 33.934 5.67 0.000 1.000 0.409 2.634 266.852 390.000 10.344 10 + 860000 172000.00 35.261 8.531 43.793 10.27 0.071 0.000 0.136 1.652 319.908 390.000 13.289 10 + 870000 174000.00 36.095 -5.492 30.603 6.96 0.000 NaN NaN 1.578 327.475 390.000 12.112 10 + 880000 176000.00 36.975 -1.730 35.245 7.27 0.071 0.500 0.159 1.592 335.457 390.000 11.210 10 + 890000 178000.00 28.667 11.473 40.140 5.92 0.000 NaN NaN 3.781 260.083 390.000 9.272 10 + 900000 180000.00 32.640 -2.332 30.309 7.63 0.000 NaN NaN 1.064 296.129 390.000 11.876 10 + 910000 182000.00 28.315 -19.661 8.654 5.75 0.214 0.667 0.318 2.474 256.892 380.000 7.468 10 + 920000 184000.00 37.745 -5.996 31.749 5.62 0.143 0.600 0.536 3.284 342.441 380.000 8.169 10 + 930000 186000.00 47.344 -9.414 37.930 7.10 0.071 0.750 0.239 2.543 429.530 380.000 9.102 10 + 940000 188000.00 36.624 -2.760 33.864 7.18 0.000 1.000 0.182 1.240 332.271 380.000 10.003 10 + 950000 190000.00 34.382 -5.683 28.699 6.02 0.143 0.333 0.136 0.634 311.930 380.000 9.272 10 + 960000 192000.00 35.553 5.004 40.557 9.91 0.071 0.000 0.136 1.019 322.559 380.000 13.283 10 + 970000 194000.00 40.803 -8.926 31.877 8.68 0.000 1.000 0.205 1.764 370.188 380.000 11.649 10 + 980000 196000.00 35.636 15.182 50.818 7.94 0.000 1.000 0.182 3.245 323.309 380.000 11.634 10 + 990000 198000.00 35.112 -3.502 31.610 7.48 0.071 0.667 0.212 1.650 318.550 380.000 10.781 10 + 1000000 200000.00 36.190 -12.229 23.960 6.47 0.071 0.667 0.470 2.261 328.331 380.000 7.964 10