X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FREMD%2FLangevin%2Fff_gab%2Foutputs%2F1L2Y_REMD_GB013.stat;fp=examples%2Funres%2FREMD%2FLangevin%2Fff_gab%2Foutputs%2F1L2Y_REMD_GB013.stat;h=3eca600823270db86385ebb4a91a73c1074c3248;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/Langevin/ff_gab/outputs/1L2Y_REMD_GB013.stat b/examples/unres/REMD/Langevin/ff_gab/outputs/1L2Y_REMD_GB013.stat new file mode 100644 index 0000000..3eca600 --- /dev/null +++ b/examples/unres/REMD/Langevin/ff_gab/outputs/1L2Y_REMD_GB013.stat @@ -0,0 +1,101 @@ + 0 0.00 37.698 24.549 62.247 12.87 0.000 NaN NaN 0.712 342.015 380.000 15.552 13 + 10000 2000.00 60.055 14.221 74.276 11.49 0.000 1.000 0.136 3.652 544.852 380.000 15.403 13 + 20000 4000.00 49.853 11.893 61.746 9.31 0.071 0.500 0.136 2.543 452.290 380.000 13.640 13 + 30000 6000.00 49.478 0.062 49.540 10.99 0.071 0.500 0.136 2.434 448.886 380.000 13.380 13 + 40000 8000.00 49.315 5.538 54.853 7.20 0.000 1.000 0.136 1.741 447.411 380.000 10.398 13 + 50000 10000.00 44.717 -2.035 42.682 5.90 0.143 0.500 0.170 3.011 405.693 380.000 8.946 13 + 60000 12000.00 49.484 3.499 52.983 8.34 0.071 0.000 0.136 2.428 448.942 380.000 13.003 13 + 70000 14000.00 47.686 20.079 67.765 10.62 0.000 NaN NaN 3.047 432.635 380.000 13.659 13 + 80000 16000.00 50.789 7.501 58.290 11.47 0.071 0.000 0.136 1.288 460.788 380.000 14.636 13 + 90000 18000.00 41.998 -8.898 33.099 11.24 0.071 0.000 0.182 2.709 381.023 380.000 14.550 13 + 100000 20000.00 45.395 -11.317 34.078 7.16 0.143 0.500 0.182 1.478 411.847 380.000 9.294 13 + 110000 22000.00 34.713 -9.489 25.223 7.46 0.071 0.500 0.205 1.630 314.930 370.000 9.258 13 + 120000 24000.00 46.774 -16.695 30.079 7.99 0.071 0.857 0.273 1.231 424.355 370.000 8.520 13 + 130000 26000.00 40.833 -4.721 36.112 7.36 0.071 0.667 0.258 1.425 370.460 370.000 9.697 13 + 140000 28000.00 47.400 3.072 50.472 8.13 0.000 1.000 0.227 2.677 430.041 370.000 11.851 13 + 150000 30000.00 47.652 -5.109 42.543 4.46 0.214 0.500 0.227 1.301 432.327 370.000 8.560 13 + 160000 32000.00 46.214 -13.051 33.162 4.87 0.143 0.667 0.379 2.698 419.274 370.000 8.415 13 + 170000 34000.00 53.663 -5.967 47.696 6.63 0.143 0.714 0.331 1.786 486.860 370.000 7.881 13 + 180000 36000.00 43.764 4.497 48.262 5.95 0.071 0.857 0.390 1.638 397.052 370.000 8.115 13 + 190000 38000.00 47.792 -11.080 36.712 4.94 0.214 0.700 0.386 2.377 433.591 370.000 7.203 13 + 200000 40000.00 36.705 -13.600 23.106 3.83 0.143 0.333 0.379 1.686 333.011 370.000 8.354 13 + 210000 42000.00 42.907 -13.390 29.517 4.76 0.071 0.667 0.530 4.572 389.277 360.000 8.888 13 + 220000 44000.00 32.303 -2.468 29.835 5.14 0.000 1.000 0.327 0.991 293.070 360.000 8.520 13 + 230000 46000.00 36.622 -2.620 34.002 5.14 0.071 0.000 0.136 0.542 332.255 360.000 9.087 13 + 240000 48000.00 37.241 -3.386 33.855 4.57 0.000 1.000 0.614 2.279 337.870 360.000 8.677 13 + 250000 50000.00 41.551 -14.275 27.276 4.66 0.143 0.333 0.227 1.540 376.976 360.000 8.549 13 + 260000 52000.00 37.742 0.925 38.667 4.60 0.000 1.000 0.439 2.364 342.411 360.000 8.626 13 + 270000 54000.00 40.778 -13.006 27.772 4.79 0.286 0.556 0.273 1.584 369.962 360.000 9.274 13 + 280000 56000.00 40.143 -11.994 28.149 5.88 0.143 0.500 0.330 2.535 364.201 360.000 8.779 13 + 290000 58000.00 29.841 -4.137 25.704 4.27 0.214 0.571 0.182 1.707 270.732 360.000 8.242 13 + 300000 60000.00 38.486 -16.347 22.139 4.30 0.214 0.250 0.352 2.958 349.168 360.000 8.286 13 + 310000 62000.00 46.662 -22.073 24.588 6.15 0.071 0.667 0.273 1.048 423.337 350.000 9.040 13 + 320000 64000.00 49.285 2.319 51.604 6.60 0.000 1.000 0.402 1.655 447.142 350.000 8.916 13 + 330000 66000.00 37.266 -0.561 36.705 6.62 0.000 1.000 0.250 0.984 338.094 350.000 9.188 13 + 340000 68000.00 33.799 -5.484 28.314 5.88 0.143 0.500 0.330 1.927 306.639 350.000 9.013 13 + 350000 70000.00 42.802 -7.805 34.997 5.36 0.000 1.000 0.424 1.933 388.324 350.000 8.679 13 + 360000 72000.00 33.557 -2.693 30.864 5.93 0.000 1.000 0.489 2.417 304.442 350.000 8.839 13 + 370000 74000.00 44.913 -8.949 35.964 6.01 0.071 0.667 0.424 1.892 407.473 350.000 8.872 13 + 380000 76000.00 41.395 -9.722 31.673 6.12 0.000 1.000 0.318 1.929 375.553 350.000 7.745 13 + 390000 78000.00 36.801 -10.679 26.122 5.68 0.071 0.500 0.614 1.651 333.882 350.000 7.340 13 + 400000 80000.00 36.073 -0.932 35.141 5.37 0.071 0.750 0.409 3.082 327.273 350.000 7.900 13 + 410000 82000.00 46.912 -2.461 44.451 5.07 0.071 0.500 0.386 3.322 425.605 390.000 8.871 13 + 420000 84000.00 48.196 4.621 52.816 5.88 0.071 0.667 0.136 1.093 437.255 390.000 10.717 13 + 430000 86000.00 46.856 1.913 48.769 5.82 0.000 1.000 0.242 1.486 425.102 390.000 9.688 13 + 440000 88000.00 47.308 9.484 56.792 7.66 0.071 0.500 0.273 2.455 429.203 390.000 11.375 13 + 450000 90000.00 51.744 4.564 56.308 7.35 0.000 1.000 0.409 1.349 469.447 390.000 9.276 13 + 460000 92000.00 52.456 -4.587 47.869 5.51 0.071 0.750 0.193 1.193 475.907 390.000 8.185 13 + 470000 94000.00 55.098 6.937 62.035 5.39 0.000 1.000 0.600 2.222 499.881 390.000 9.353 13 + 480000 96000.00 42.801 9.617 52.418 3.79 0.071 0.750 0.159 2.510 388.316 390.000 8.432 13 + 490000 98000.00 46.250 -16.450 29.799 6.72 0.071 0.500 0.159 1.342 419.599 390.000 10.098 13 + 500000 100000.00 38.195 4.301 42.495 7.98 0.000 NaN NaN 4.161 346.522 390.000 12.276 13 + 510000 102000.00 56.182 20.404 76.585 9.37 0.071 0.500 0.227 2.733 509.709 400.000 12.024 13 + 520000 104000.00 52.488 14.188 66.676 10.54 0.000 1.000 0.273 1.920 476.195 400.000 12.479 13 + 530000 106000.00 53.958 2.550 56.507 12.56 0.071 0.500 0.159 1.833 489.530 400.000 15.616 13 + 540000 108000.00 60.452 22.744 83.197 7.42 0.000 NaN NaN 2.308 548.455 400.000 12.150 13 + 550000 110000.00 60.928 -0.729 60.199 7.90 0.143 0.000 0.136 2.712 552.774 400.000 12.311 13 + 560000 112000.00 41.662 17.118 58.780 6.32 0.000 NaN NaN 1.961 377.980 400.000 11.113 13 + 570000 114000.00 52.809 -14.161 38.648 7.34 0.071 0.800 0.255 2.079 479.112 400.000 8.215 13 + 580000 116000.00 49.597 -1.111 48.486 11.62 0.000 1.000 0.136 1.720 449.974 400.000 14.210 13 + 590000 118000.00 45.958 1.485 47.444 12.23 0.000 NaN NaN 1.952 416.958 400.000 16.029 13 + 600000 120000.00 56.339 8.424 64.764 10.15 0.000 NaN NaN 3.149 511.141 400.000 14.425 13 + 610000 122000.00 39.980 3.145 43.125 7.27 0.000 1.000 0.182 2.399 362.719 390.000 11.484 13 + 620000 124000.00 43.288 -6.054 37.233 7.83 0.071 0.000 0.182 1.798 392.729 390.000 10.427 13 + 630000 126000.00 55.319 6.180 61.499 9.61 0.071 0.500 0.205 2.831 501.879 390.000 13.196 13 + 640000 128000.00 46.802 -3.584 43.218 11.06 0.000 NaN NaN 1.821 424.613 390.000 14.338 13 + 650000 130000.00 39.907 -4.192 35.716 9.13 0.000 1.000 0.227 3.351 362.061 390.000 10.977 13 + 660000 132000.00 48.479 11.492 59.971 7.69 0.000 NaN NaN 2.903 439.828 390.000 11.541 13 + 670000 134000.00 40.131 3.207 43.337 8.94 0.000 NaN NaN 2.008 364.087 390.000 13.011 13 + 680000 136000.00 54.057 4.137 58.194 5.95 0.071 0.500 0.205 2.301 490.429 390.000 8.874 13 + 690000 138000.00 56.437 1.486 57.923 6.85 0.000 NaN NaN 2.116 512.025 390.000 10.690 13 + 700000 140000.00 36.837 2.267 39.103 5.99 0.071 0.000 0.136 1.131 334.202 390.000 10.514 13 + 710000 142000.00 38.395 0.715 39.110 4.95 0.071 0.667 0.652 2.139 348.336 380.000 9.782 13 + 720000 144000.00 45.979 -10.209 35.770 4.71 0.214 0.500 0.432 1.097 417.145 380.000 8.201 13 + 730000 146000.00 37.263 -6.552 30.711 3.95 0.214 0.571 0.403 3.447 338.067 380.000 8.486 13 + 740000 148000.00 39.467 -8.379 31.088 4.08 0.000 1.000 0.227 2.011 358.069 380.000 8.481 13 + 750000 150000.00 50.193 -5.729 44.464 4.52 0.000 1.000 0.348 2.434 455.375 380.000 8.570 13 + 760000 152000.00 36.747 -7.564 29.183 6.09 0.143 0.333 0.152 1.734 333.389 380.000 10.254 13 + 770000 154000.00 43.580 -0.449 43.132 5.93 0.000 1.000 0.159 2.250 395.382 380.000 10.537 13 + 780000 156000.00 44.624 -3.832 40.792 9.49 0.071 0.000 0.136 3.700 404.848 380.000 12.722 13 + 790000 158000.00 48.614 0.793 49.406 7.18 0.071 0.667 0.182 2.819 441.049 380.000 8.930 13 + 800000 160000.00 49.976 -8.974 41.002 7.53 0.000 1.000 0.500 2.255 453.409 380.000 7.439 13 + 810000 162000.00 43.100 2.718 45.817 5.74 0.143 0.333 0.152 1.963 391.023 370.000 10.612 13 + 820000 164000.00 57.020 12.540 69.560 7.44 0.000 NaN NaN 1.687 517.315 370.000 11.941 13 + 830000 166000.00 35.083 2.864 37.947 5.61 0.000 1.000 0.318 1.322 318.291 370.000 10.143 13 + 840000 168000.00 42.029 -11.389 30.640 5.88 0.071 0.500 0.409 1.850 381.312 370.000 9.630 13 + 850000 170000.00 33.228 -5.691 27.537 6.04 0.071 0.800 0.255 2.728 301.464 370.000 7.997 13 + 860000 172000.00 41.704 4.006 45.710 6.72 0.000 1.000 0.580 2.393 378.363 370.000 9.804 13 + 870000 174000.00 44.020 -9.358 34.662 6.88 0.143 0.500 0.295 1.149 399.370 370.000 9.241 13 + 880000 176000.00 46.423 10.512 56.935 6.22 0.071 0.500 0.182 3.584 421.172 370.000 9.947 13 + 890000 178000.00 60.935 -3.356 57.579 10.04 0.000 1.000 0.227 1.417 552.836 370.000 14.216 13 + 900000 180000.00 42.398 -13.872 28.526 12.50 0.071 0.500 0.182 1.395 384.655 370.000 15.316 13 + 910000 182000.00 38.436 -7.892 30.544 10.01 0.071 0.750 0.205 3.671 348.715 360.000 13.900 13 + 920000 184000.00 55.496 -0.566 54.929 10.45 0.000 NaN NaN 3.192 503.485 360.000 14.495 13 + 930000 186000.00 33.322 7.603 40.925 9.38 0.071 0.000 0.136 2.342 302.318 360.000 12.761 13 + 940000 188000.00 38.216 6.851 45.067 11.67 0.000 NaN NaN 3.030 346.717 360.000 14.777 13 + 950000 190000.00 48.343 -8.536 39.807 9.56 0.071 0.000 0.182 1.944 438.592 360.000 12.821 13 + 960000 192000.00 48.675 -4.639 44.036 8.12 0.143 0.000 0.136 1.378 441.605 360.000 12.005 13 + 970000 194000.00 46.552 -17.395 29.157 9.18 0.143 0.500 0.159 1.357 422.346 360.000 13.154 13 + 980000 196000.00 42.352 5.725 48.077 7.56 0.143 0.333 0.152 3.389 384.240 360.000 11.886 13 + 990000 198000.00 42.175 -15.420 26.755 6.27 0.000 1.000 0.386 2.743 382.631 360.000 8.308 13 + 1000000 200000.00 39.246 -5.244 34.002 5.58 0.071 0.500 0.682 1.848 356.062 360.000 8.519 13