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;fp=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB010.stat;h=0000000000000000000000000000000000000000;hb=fe9e3a2f1191191edd529c64aba73f2b98723a47;hp=6840a536d8890c28b7229061ff99c07b434b8f42;hpb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;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 deleted file mode 100644 index 6840a53..0000000 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB010.stat +++ /dev/null @@ -1,101 +0,0 @@ - 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 10 - 30000 6000.00 30.878 -15.039 15.840 5.73 0.143 0.818 0.318 2.555 280.145 350.000 6.765 10 - 40000 8000.00 25.334 -6.965 18.369 6.08 0.214 0.400 0.364 1.776 229.846 350.000 7.757 10 - 50000 10000.00 33.785 -15.890 17.895 5.99 0.286 0.333 0.159 1.417 306.511 350.000 9.628 10 - 60000 12000.00 37.090 -16.812 20.277 2.99 0.214 0.625 0.290 1.775 336.497 350.000 7.064 10 - 70000 14000.00 29.094 2.246 31.340 5.92 0.143 0.333 0.167 1.745 263.958 350.000 9.859 10 - 80000 16000.00 39.037 -16.566 22.471 5.33 0.071 0.857 0.416 2.540 354.163 350.000 8.165 10 - 90000 18000.00 28.010 -3.558 24.452 7.72 0.071 0.500 0.136 1.975 254.119 350.000 10.926 10 - 100000 20000.00 26.443 2.516 28.959 8.72 0.071 0.800 0.182 2.266 239.900 350.000 10.778 10 - 110000 22000.00 27.644 -16.853 10.791 5.80 0.143 0.714 0.253 3.313 250.801 380.000 8.799 10 - 120000 24000.00 42.268 -11.769 30.499 10.04 0.071 0.000 0.136 1.429 383.474 380.000 14.315 10 - 130000 26000.00 30.458 5.032 35.490 5.58 0.000 1.000 0.182 2.713 276.334 380.000 8.949 10 - 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250000 50000.00 36.434 -7.570 28.864 4.54 0.071 0.500 0.136 1.967 330.548 370.000 8.418 10 - 260000 52000.00 30.926 -1.255 29.671 8.69 0.286 0.200 0.155 1.180 280.575 370.000 11.347 10 - 270000 54000.00 30.923 -5.371 25.552 6.90 0.143 0.600 0.227 1.706 280.550 370.000 10.094 10 - 280000 56000.00 35.334 -0.179 35.155 5.14 0.071 0.750 0.455 0.206 320.568 370.000 8.534 10 - 290000 58000.00 40.303 14.758 55.061 6.66 0.000 1.000 0.455 2.766 365.651 370.000 9.292 10 - 300000 60000.00 35.471 7.729 43.200 7.29 0.000 NaN NaN 1.205 321.811 370.000 11.810 10 - 310000 62000.00 31.868 1.873 33.741 5.26 0.214 0.500 0.197 2.806 289.119 360.000 8.149 10 - 320000 64000.00 38.660 0.031 38.690 9.17 0.071 0.000 0.182 2.780 350.741 360.000 11.860 10 - 330000 66000.00 43.642 -8.837 34.805 4.50 0.214 0.700 0.491 2.197 395.946 360.000 7.406 10 - 340000 68000.00 33.527 -18.299 15.228 5.33 0.000 1.000 0.500 1.387 304.177 360.000 7.600 10 - 350000 70000.00 37.301 -6.774 30.526 4.95 0.000 1.000 0.485 1.792 338.411 360.000 7.799 10 - 360000 72000.00 36.482 -11.015 25.466 4.96 0.143 0.800 0.318 1.510 330.979 360.000 7.612 10 - 370000 74000.00 41.720 -12.533 29.187 6.77 0.071 0.000 0.182 2.932 378.505 360.000 10.503 10 - 380000 76000.00 31.056 -4.825 26.231 5.88 0.143 0.000 0.159 2.252 281.754 360.000 9.823 10 - 390000 78000.00 39.286 3.696 42.982 7.42 0.000 NaN NaN 2.046 356.423 360.000 10.526 10 - 400000 80000.00 31.914 -0.230 31.683 6.42 0.143 0.500 0.216 3.867 289.536 360.000 8.107 10 - 410000 82000.00 36.138 -24.568 11.570 4.92 0.071 0.857 0.331 1.385 327.863 350.000 7.830 10 - 420000 84000.00 41.253 -3.003 38.250 7.26 0.071 0.750 0.216 1.905 374.265 350.000 10.448 10 - 430000 86000.00 32.394 -18.302 14.092 4.84 0.000 1.000 0.580 2.309 293.897 350.000 8.184 10 - 440000 88000.00 40.342 11.538 51.880 9.59 0.000 NaN NaN 1.659 366.004 350.000 12.872 10 - 450000 90000.00 30.754 -4.754 26.000 4.32 0.214 0.400 0.164 2.077 279.013 350.000 9.636 10 - 460000 92000.00 25.305 -3.195 22.110 6.04 0.000 1.000 0.227 1.468 229.577 350.000 8.697 10 - 470000 94000.00 30.230 -5.312 24.917 3.40 0.214 0.700 0.364 1.218 274.260 350.000 7.553 10 - 480000 96000.00 43.513 10.786 54.299 8.14 0.000 NaN NaN 1.743 394.770 350.000 13.004 10 - 490000 98000.00 32.949 -16.151 16.797 4.57 0.143 0.750 0.290 1.455 298.926 350.000 7.287 10 - 500000 100000.00 40.601 -8.008 32.593 7.02 0.286 0.500 0.210 1.719 368.352 350.000 7.560 10 - 510000 102000.00 41.461 13.787 55.248 7.18 0.071 0.500 0.136 1.161 376.158 400.000 10.929 10 - 520000 104000.00 45.525 10.936 56.461 9.33 0.000 1.000 0.227 1.236 413.023 400.000 13.160 10 - 530000 106000.00 33.391 5.798 39.189 7.44 0.143 0.333 0.167 2.047 302.941 400.000 9.566 10 - 540000 108000.00 40.373 11.581 51.954 5.90 0.000 NaN NaN 1.753 366.284 400.000 9.717 10 - 550000 110000.00 37.493 12.610 50.103 5.40 0.071 0.750 0.261 4.085 340.158 400.000 7.867 10 - 560000 112000.00 31.864 6.045 37.909 7.13 0.000 1.000 0.182 1.641 289.084 400.000 9.883 10 - 570000 114000.00 39.108 6.356 45.464 9.58 0.071 0.500 0.159 2.637 354.811 400.000 12.905 10 - 580000 116000.00 28.005 4.868 32.872 5.62 0.071 0.667 0.273 1.539 254.072 400.000 7.600 10 - 590000 118000.00 44.336 -4.329 40.007 6.79 0.143 0.333 0.182 1.624 402.243 400.000 8.869 10 - 600000 120000.00 41.128 -4.816 36.312 4.48 0.071 0.500 0.182 1.986 373.131 400.000 9.037 10 - 610000 122000.00 49.403 7.816 57.218 7.36 0.071 0.000 0.182 3.413 448.208 390.000 11.509 10 - 620000 124000.00 40.027 6.045 46.072 11.57 0.071 0.000 0.182 1.243 363.142 390.000 13.809 10 - 630000 126000.00 44.197 -1.897 42.301 6.03 0.143 0.500 0.182 1.786 400.980 390.000 9.568 10 - 640000 128000.00 42.174 -2.158 40.016 8.11 0.000 1.000 0.205 1.038 382.625 390.000 10.648 10 - 650000 130000.00 33.924 0.142 34.066 8.77 0.071 0.500 0.205 2.442 307.776 390.000 10.184 10 - 660000 132000.00 43.847 21.368 65.215 9.42 0.000 1.000 0.136 1.428 397.805 390.000 12.751 10 - 670000 134000.00 30.512 0.970 31.483 8.54 0.071 0.667 0.212 1.383 276.822 390.000 10.013 10 - 680000 136000.00 39.003 11.806 50.808 6.65 0.071 0.667 0.409 2.820 353.851 390.000 9.314 10 - 690000 138000.00 41.326 5.105 46.430 9.59 0.000 NaN NaN 2.390 374.926 390.000 12.368 10 - 700000 140000.00 43.201 8.666 51.867 8.42 0.214 0.250 0.148 1.339 391.938 390.000 12.531 10 - 710000 142000.00 33.590 1.139 34.729 11.60 0.143 0.000 0.136 1.601 304.747 400.000 14.533 10 - 720000 144000.00 37.884 1.345 39.229 11.42 0.071 0.000 0.136 1.327 343.706 400.000 14.707 10 - 730000 146000.00 38.350 13.241 51.591 4.63 0.071 0.500 0.182 3.063 347.929 400.000 8.430 10 - 740000 148000.00 47.596 5.226 52.822 9.23 0.000 NaN NaN 3.146 431.816 400.000 11.884 10 - 750000 150000.00 42.110 0.416 42.527 5.15 0.071 0.500 0.386 1.832 382.048 400.000 8.417 10 - 760000 152000.00 39.258 25.784 65.042 7.25 0.000 1.000 0.500 1.301 356.169 400.000 9.560 10 - 770000 154000.00 41.023 10.559 51.582 6.69 0.000 1.000 0.136 1.427 372.182 400.000 10.584 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 1.872 375.948 390.000 10.656 10 - 890000 178000.00 31.246 6.029 37.275 10.42 0.143 0.333 0.167 1.420 283.481 390.000 14.157 10 - 900000 180000.00 33.271 15.251 48.522 8.39 0.071 0.000 0.136 1.230 301.852 390.000 11.666 10 - 910000 182000.00 31.281 -7.162 24.118 7.96 0.071 0.500 0.182 1.560 283.796 400.000 9.580 10 - 920000 184000.00 40.299 -4.977 35.322 6.54 0.071 0.500 0.159 1.329 365.609 400.000 10.239 10 - 930000 186000.00 40.359 9.872 50.231 7.24 0.071 0.500 0.159 1.964 366.156 400.000 9.917 10 - 940000 188000.00 37.292 12.260 49.552 5.20 0.143 0.714 0.240 1.449 338.335 400.000 8.077 10 - 950000 190000.00 25.375 5.703 31.079 7.63 0.071 0.000 0.182 2.548 230.220 400.000 10.415 10 - 960000 192000.00 39.892 1.617 41.509 6.48 0.000 1.000 0.136 1.863 361.923 400.000 10.221 10 - 970000 194000.00 36.654 10.932 47.587 9.81 0.000 1.000 0.227 1.524 332.548 400.000 12.657 10 - 980000 196000.00 39.692 6.872 46.564 7.16 0.143 0.600 0.182 1.965 360.107 400.000 10.479 10 - 990000 198000.00 35.841 2.347 38.188 4.51 0.071 0.750 0.205 1.454 325.168 400.000 8.262 10 - 1000000 200000.00 32.277 6.867 39.143 5.98 0.143 0.333 0.136 2.669 292.831 400.000 9.839 10