X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FLangevin%2Fff_gab%2F1L2Y_REMD_GB010.stat;fp=examples%2Funres%2Fnew%2FREMD%2FLangevin%2Fff_gab%2F1L2Y_REMD_GB010.stat;h=0000000000000000000000000000000000000000;hp=e454a7a465f1f94da7d33ba11fb74922760e4313;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB010.stat b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD_GB010.stat deleted file mode 100644 index e454a7a..0000000 --- a/examples/unres/new/REMD/Langevin/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 48.718 -4.695 44.022 12.31 0.000 NaN NaN 2.724 441.992 350.000 16.463 10 - 20000 4000.00 31.639 -9.259 22.380 10.07 0.000 NaN NaN 1.205 287.043 350.000 14.371 10 - 30000 6000.00 39.119 -20.432 18.687 9.15 0.000 1.000 0.258 1.429 354.907 350.000 13.011 10 - 40000 8000.00 39.902 7.947 47.849 9.96 0.000 1.000 0.227 1.531 362.009 350.000 13.694 10 - 50000 10000.00 38.258 -14.752 23.506 5.27 0.143 0.750 0.267 1.659 347.100 350.000 8.877 10 - 60000 12000.00 35.838 0.423 36.261 7.80 0.071 0.500 0.205 3.506 325.138 350.000 12.119 10 - 70000 14000.00 41.434 -3.988 37.447 7.40 0.071 0.667 0.167 2.503 375.913 350.000 11.111 10 - 80000 16000.00 48.520 -9.025 39.495 7.79 0.071 0.500 0.227 1.350 440.195 350.000 11.460 10 - 90000 18000.00 52.983 -12.752 40.231 7.12 0.071 0.667 0.258 2.856 480.686 350.000 10.502 10 - 100000 20000.00 48.508 0.055 48.563 10.96 0.143 0.333 0.182 2.282 440.088 350.000 13.700 10 - 110000 22000.00 35.223 -12.501 22.722 6.29 0.143 0.000 0.136 1.134 319.560 340.000 10.440 10 - 120000 24000.00 36.654 -1.105 35.549 8.52 0.143 0.333 0.152 2.818 332.545 340.000 11.458 10 - 130000 26000.00 28.521 -5.705 22.815 7.52 0.071 0.667 0.167 2.465 258.753 340.000 11.347 10 - 140000 28000.00 39.139 -10.284 28.855 7.30 0.000 1.000 0.318 0.973 355.088 340.000 10.615 10 - 150000 30000.00 44.108 -7.965 36.144 7.54 0.000 NaN NaN 1.924 400.175 340.000 9.906 10 - 160000 32000.00 32.576 -1.306 31.270 7.70 0.000 1.000 0.250 2.024 295.543 340.000 9.955 10 - 170000 34000.00 41.542 2.846 44.388 8.13 0.000 1.000 0.307 3.480 376.890 340.000 10.128 10 - 180000 36000.00 36.905 0.469 37.374 8.42 0.000 1.000 0.284 1.256 334.822 340.000 11.841 10 - 190000 38000.00 46.807 -19.395 27.411 7.19 0.000 1.000 0.189 1.277 424.653 340.000 8.690 10 - 200000 40000.00 44.578 -8.264 36.315 6.36 0.000 1.000 0.164 2.008 404.436 340.000 8.708 10 - 210000 42000.00 43.200 -19.993 23.207 6.21 0.143 0.800 0.318 1.377 391.934 330.000 7.238 10 - 220000 44000.00 34.778 -29.639 5.139 5.84 0.214 0.625 0.335 4.146 315.520 330.000 7.343 10 - 230000 46000.00 41.710 -12.318 29.392 5.02 0.143 0.667 0.167 1.660 378.412 330.000 8.425 10 - 240000 48000.00 31.807 -26.802 5.005 5.22 0.071 0.900 0.355 2.359 288.567 330.000 7.124 10 - 250000 50000.00 36.636 -27.797 8.839 5.99 0.286 0.600 0.318 1.335 332.378 330.000 6.853 10 - 260000 52000.00 47.519 -14.510 33.009 4.05 0.286 0.000 0.295 3.356 431.115 330.000 8.831 10 - 270000 54000.00 38.622 -8.128 30.494 4.88 0.143 0.667 0.326 1.777 350.398 330.000 8.218 10 - 280000 56000.00 33.516 -22.870 10.646 5.96 0.143 0.714 0.461 2.759 304.075 330.000 7.855 10 - 290000 58000.00 43.394 -17.018 26.376 5.76 0.000 1.000 0.386 2.105 393.697 330.000 8.535 10 - 300000 60000.00 35.707 -9.028 26.679 6.86 0.000 1.000 0.205 2.725 323.952 330.000 8.488 10 - 310000 62000.00 35.860 -15.826 20.035 7.80 0.000 1.000 0.341 1.229 325.343 340.000 9.752 10 - 320000 64000.00 36.585 3.792 40.377 7.07 0.071 0.667 0.182 2.089 331.917 340.000 10.770 10 - 330000 66000.00 44.032 -10.475 33.557 7.80 0.000 1.000 0.227 1.750 399.486 340.000 11.047 10 - 340000 68000.00 35.015 -2.687 32.328 6.64 0.000 1.000 0.273 1.030 317.672 340.000 9.490 10 - 350000 70000.00 36.780 -1.396 35.384 8.26 0.071 0.500 0.136 1.544 333.688 340.000 11.731 10 - 360000 72000.00 42.554 5.958 48.511 11.01 0.071 0.667 0.182 3.192 386.069 340.000 13.606 10 - 370000 74000.00 44.590 -0.474 44.116 11.71 0.000 NaN NaN 1.842 404.545 340.000 14.780 10 - 380000 76000.00 42.872 -0.411 42.461 11.21 0.000 1.000 0.182 1.151 388.958 340.000 14.806 10 - 390000 78000.00 36.639 -0.819 35.820 12.61 0.071 0.000 0.136 2.016 332.407 340.000 16.406 10 - 400000 80000.00 35.482 -1.202 34.280 13.03 0.071 0.000 0.136 2.805 321.914 340.000 16.422 10 - 410000 82000.00 37.701 -2.033 35.667 14.06 0.000 NaN NaN 1.437 342.040 330.000 17.011 10 - 420000 84000.00 50.343 -17.060 33.283 11.40 0.000 1.000 0.136 1.902 456.740 330.000 15.129 10 - 430000 86000.00 33.708 -6.350 27.358 8.23 0.071 0.667 0.197 2.253 305.812 330.000 11.822 10 - 440000 88000.00 35.690 -10.573 25.118 8.59 0.143 0.333 0.182 2.481 323.801 330.000 10.898 10 - 450000 90000.00 43.504 -11.792 31.712 7.78 0.000 1.000 0.250 0.886 394.694 330.000 10.026 10 - 460000 92000.00 39.594 -9.237 30.357 10.42 0.000 NaN NaN 2.917 359.216 330.000 14.030 10 - 470000 94000.00 31.068 -6.822 24.246 8.05 0.071 0.750 0.193 1.076 281.865 330.000 10.536 10 - 480000 96000.00 41.567 -7.446 34.121 8.26 0.143 0.500 0.170 1.994 377.115 330.000 11.612 10 - 490000 98000.00 33.963 -3.629 30.334 9.20 0.071 0.500 0.227 0.916 308.134 330.000 12.760 10 - 500000 100000.00 41.797 -2.247 39.551 11.07 0.000 1.000 0.318 1.881 379.207 330.000 14.148 10 - 510000 102000.00 50.217 5.924 56.141 11.12 0.071 0.000 0.182 3.200 455.596 380.000 13.907 10 - 520000 104000.00 49.830 -2.495 47.335 7.89 0.143 0.600 0.173 1.519 452.083 380.000 10.841 10 - 530000 106000.00 60.834 5.772 66.605 5.69 0.143 0.600 0.191 2.264 551.915 380.000 8.664 10 - 540000 108000.00 39.222 -2.598 36.624 7.55 0.000 1.000 0.318 1.833 355.842 380.000 11.031 10 - 550000 110000.00 35.921 -3.949 31.972 6.72 0.071 0.500 0.205 1.340 325.894 380.000 11.211 10 - 560000 112000.00 39.357 -0.078 39.280 8.08 0.000 1.000 0.227 1.804 357.069 380.000 11.116 10 - 570000 114000.00 49.409 9.863 59.272 5.99 0.071 0.750 0.239 2.290 448.263 380.000 9.965 10 - 580000 116000.00 38.031 6.023 44.054 6.84 0.000 NaN NaN 2.415 345.035 380.000 10.623 10 - 590000 118000.00 39.359 -11.793 27.566 6.70 0.000 1.000 0.288 1.342 357.083 380.000 9.738 10 - 600000 120000.00 35.022 -12.502 22.520 8.88 0.000 1.000 0.242 1.010 317.739 380.000 12.840 10 - 610000 122000.00 43.113 -14.567 28.546 8.76 0.286 0.333 0.167 2.155 391.147 370.000 11.921 10 - 620000 124000.00 47.562 -3.717 43.845 8.68 0.000 NaN NaN 1.507 431.511 370.000 12.975 10 - 630000 126000.00 39.074 -2.422 36.652 8.10 0.000 NaN NaN 2.132 354.498 370.000 11.314 10 - 640000 128000.00 43.680 7.980 51.660 7.89 0.071 0.500 0.159 2.801 396.290 370.000 11.046 10 - 650000 130000.00 50.075 -3.040 47.034 8.30 0.071 0.667 0.227 1.307 454.302 370.000 11.451 10 - 660000 132000.00 51.922 -2.699 49.222 8.18 0.071 0.000 0.182 2.445 471.061 370.000 12.400 10 - 670000 134000.00 49.894 6.690 56.584 8.00 0.000 1.000 0.273 1.388 452.666 370.000 11.134 10 - 680000 136000.00 39.981 0.716 40.697 9.54 0.000 1.000 0.136 1.528 362.729 370.000 12.604 10 - 690000 138000.00 35.834 -1.168 34.666 11.33 0.071 0.000 0.136 1.141 325.108 370.000 15.262 10 - 700000 140000.00 41.384 0.633 42.018 13.53 0.000 NaN NaN 4.002 375.461 370.000 17.261 10 - 710000 142000.00 44.571 -12.450 32.122 9.58 0.071 0.000 0.182 1.983 404.375 360.000 14.322 10 - 720000 144000.00 34.340 -1.385 32.955 6.23 0.071 0.000 0.136 1.914 311.546 360.000 11.568 10 - 730000 146000.00 40.693 -8.654 32.039 8.43 0.071 0.500 0.136 1.295 369.184 360.000 11.790 10 - 740000 148000.00 33.279 -7.285 25.994 6.76 0.071 0.500 0.205 1.605 301.926 360.000 8.983 10 - 750000 150000.00 54.278 -15.853 38.425 6.72 0.071 0.750 0.318 1.746 492.434 360.000 9.431 10 - 760000 152000.00 42.776 2.411 45.187 6.01 0.000 1.000 0.182 1.697 388.090 360.000 9.278 10 - 770000 154000.00 43.245 -0.195 43.049 6.47 0.071 0.800 0.482 1.038 392.339 360.000 8.284 10 - 780000 156000.00 46.361 -1.804 44.557 6.31 0.000 1.000 0.455 4.022 420.612 360.000 7.367 10 - 790000 158000.00 39.001 5.414 44.414 6.32 0.000 1.000 0.470 2.055 353.833 360.000 7.883 10 - 800000 160000.00 50.979 -1.478 49.500 6.82 0.000 1.000 0.239 1.378 462.503 360.000 8.425 10 - 810000 162000.00 41.963 -16.932 25.031 6.56 0.071 0.667 0.273 3.031 380.713 350.000 9.539 10 - 820000 164000.00 34.922 7.715 42.637 7.84 0.000 1.000 0.227 2.391 316.832 350.000 11.354 10 - 830000 166000.00 42.977 1.913 44.890 7.53 0.000 1.000 0.227 1.545 389.909 350.000 10.742 10 - 840000 168000.00 37.972 4.928 42.900 7.23 0.143 0.333 0.152 2.084 344.505 350.000 10.314 10 - 850000 170000.00 46.984 -14.152 32.832 8.23 0.071 0.500 0.295 2.546 426.259 350.000 9.881 10 - 860000 172000.00 48.600 -17.871 30.730 9.22 0.143 0.000 0.159 1.011 440.927 350.000 11.663 10 - 870000 174000.00 38.052 -3.073 34.979 6.85 0.071 0.800 0.300 1.641 345.228 350.000 9.164 10 - 880000 176000.00 38.613 -9.252 29.361 6.31 0.071 0.800 0.291 2.928 350.318 350.000 9.382 10 - 890000 178000.00 60.245 4.339 64.584 8.16 0.071 0.000 0.136 1.301 546.570 350.000 11.429 10 - 900000 180000.00 39.837 -3.905 35.932 8.88 0.071 0.500 0.182 2.086 361.419 350.000 11.337 10 - 910000 182000.00 37.222 0.818 38.039 7.33 0.000 1.000 0.227 1.439 337.693 340.000 10.572 10 - 920000 184000.00 45.907 -10.996 34.911 6.38 0.071 0.800 0.209 1.504 416.494 340.000 10.210 10 - 930000 186000.00 32.932 -6.542 26.390 7.75 0.071 0.500 0.159 2.045 298.780 340.000 10.738 10 - 940000 188000.00 33.346 -8.789 24.557 7.06 0.143 0.500 0.193 2.282 302.536 340.000 9.967 10 - 950000 190000.00 43.021 -9.600 33.421 8.27 0.000 1.000 0.227 2.512 390.305 340.000 11.776 10 - 960000 192000.00 42.665 -11.503 31.162 5.21 0.000 1.000 0.197 1.489 387.079 340.000 9.596 10 - 970000 194000.00 39.160 2.175 41.335 8.20 0.071 0.500 0.159 1.228 355.279 340.000 11.756 10 - 980000 196000.00 43.081 4.019 47.100 8.38 0.071 0.500 0.182 1.102 390.850 340.000 11.986 10 - 990000 198000.00 41.816 -9.966 31.850 8.53 0.071 0.667 0.152 3.537 379.375 340.000 12.460 10 - 1000000 200000.00 41.860 -9.763 32.097 12.13 0.000 NaN NaN 4.267 379.776 340.000 15.037 10