X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB010.stat;fp=examples%2Funres%2Fnew%2FREMD%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB010.stat;h=0000000000000000000000000000000000000000;hp=0e309a88c79c56fa5c744cc94b8c27b53ab3a6a9;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 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 deleted file mode 100644 index 0e309a8..0000000 --- a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB010.stat +++ /dev/null @@ -1,101 +0,0 @@ - 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 33.370 -6.449 26.921 4.83 0.357 0.286 0.409 1.391 302.752 350.000 8.498 10 - 20000 4000.00 32.778 -17.298 15.480 5.32 0.071 0.750 0.148 2.202 297.383 350.000 9.461 10 - 30000 6000.00 37.556 -18.254 19.303 4.95 0.143 0.000 0.159 1.541 340.730 350.000 9.089 10 - 40000 8000.00 28.268 -6.500 21.768 7.88 0.071 0.000 0.182 2.626 256.465 350.000 12.092 10 - 50000 10000.00 33.819 -8.953 24.866 5.74 0.000 1.000 0.818 1.960 306.821 350.000 9.238 10 - 60000 12000.00 33.152 -0.790 32.362 7.11 0.071 0.667 0.182 2.011 300.771 350.000 9.888 10 - 70000 14000.00 36.117 6.675 42.792 5.03 0.071 0.667 0.258 2.558 327.671 350.000 8.163 10 - 80000 16000.00 33.921 -14.630 19.292 4.72 0.071 0.917 0.417 1.404 307.753 350.000 7.768 10 - 90000 18000.00 31.873 -11.364 20.508 7.97 0.071 0.667 0.136 1.286 289.164 350.000 11.243 10 - 100000 20000.00 28.609 3.032 31.640 6.70 0.071 0.800 0.236 2.162 259.551 350.000 8.768 10 - 110000 22000.00 30.981 2.817 33.798 6.59 0.071 0.000 0.136 1.472 281.078 400.000 9.834 10 - 120000 24000.00 37.997 15.497 53.494 5.84 0.000 1.000 0.136 2.844 344.732 400.000 8.893 10 - 130000 26000.00 35.282 8.790 44.072 6.03 0.000 1.000 0.318 1.653 320.095 400.000 9.274 10 - 140000 28000.00 42.506 4.748 47.254 5.77 0.000 1.000 0.773 1.510 385.634 400.000 10.522 10 - 150000 30000.00 34.674 3.295 37.969 7.08 0.000 NaN NaN 4.730 314.576 400.000 11.213 10 - 160000 32000.00 40.445 2.465 42.910 5.48 0.071 0.800 0.327 2.742 366.940 400.000 8.966 10 - 170000 34000.00 38.075 -7.159 30.916 4.18 0.071 0.500 0.477 1.432 345.438 400.000 9.023 10 - 180000 36000.00 37.296 -1.658 35.639 7.59 0.071 0.000 0.136 1.632 338.371 400.000 11.313 10 - 190000 38000.00 35.842 8.683 44.525 10.00 0.000 NaN NaN 1.816 325.176 400.000 12.965 10 - 200000 40000.00 36.608 -4.297 32.311 5.17 0.143 0.500 0.352 1.416 332.130 400.000 8.953 10 - 210000 42000.00 42.777 4.403 47.181 7.53 0.000 1.000 0.227 1.258 388.096 390.000 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