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_GB005.stat;fp=examples%2Funres%2FREMD%2FLangevin%2Fff_gab%2Foutputs%2F1L2Y_REMD_GB005.stat;h=de93f04b8b6453070aef84e23e994795fb318cee;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/Langevin/ff_gab/outputs/1L2Y_REMD_GB005.stat b/examples/unres/REMD/Langevin/ff_gab/outputs/1L2Y_REMD_GB005.stat new file mode 100644 index 0000000..de93f04 --- /dev/null +++ b/examples/unres/REMD/Langevin/ff_gab/outputs/1L2Y_REMD_GB005.stat @@ -0,0 +1,101 @@ + 0 0.00 34.855 22.474 57.329 12.87 0.000 NaN NaN 0.956 316.222 300.000 15.552 5 + 10000 2000.00 42.685 -5.210 37.475 11.53 0.071 0.000 0.136 1.652 387.265 300.000 14.003 5 + 20000 4000.00 40.802 -18.569 22.232 9.81 0.071 0.667 0.152 1.537 370.173 300.000 12.774 5 + 30000 6000.00 39.167 -30.315 8.852 6.55 0.143 0.667 0.167 1.445 355.344 300.000 9.798 5 + 40000 8000.00 37.285 -45.262 -7.977 2.79 0.357 0.643 0.328 1.920 338.266 300.000 6.473 5 + 50000 10000.00 36.454 -40.089 -3.634 3.63 0.286 0.636 0.351 1.225 330.734 300.000 6.307 5 + 60000 12000.00 36.615 -28.221 8.395 3.72 0.286 0.714 0.344 2.183 332.193 300.000 6.459 5 + 70000 14000.00 33.173 -34.091 -0.918 3.39 0.429 0.455 0.289 1.086 300.967 300.000 6.524 5 + 80000 16000.00 37.085 -38.724 -1.639 3.85 0.357 0.722 0.434 5.175 336.457 300.000 6.491 5 + 90000 18000.00 31.309 -48.209 -16.900 4.02 0.286 0.789 0.419 2.184 284.052 300.000 6.460 5 + 100000 20000.00 41.995 -37.691 4.304 3.46 0.357 0.722 0.407 2.444 381.003 300.000 6.709 5 + 110000 22000.00 22.808 -44.901 -22.094 3.92 0.571 0.556 0.424 0.913 206.922 290.000 6.360 5 + 120000 24000.00 37.042 -45.332 -8.290 3.28 0.429 0.500 0.284 1.988 336.065 290.000 6.575 5 + 130000 26000.00 32.877 -44.089 -11.213 4.17 0.429 0.684 0.397 1.547 298.273 290.000 6.619 5 + 140000 28000.00 26.332 -53.551 -27.219 4.03 0.429 0.647 0.324 1.040 238.896 290.000 6.599 5 + 150000 30000.00 32.512 -44.930 -12.418 3.80 0.357 0.688 0.386 1.647 294.970 290.000 6.440 5 + 160000 32000.00 35.671 -49.233 -13.562 3.41 0.429 0.647 0.321 2.646 323.630 290.000 6.369 5 + 170000 34000.00 41.122 -37.915 3.207 3.74 0.214 0.750 0.269 1.872 373.076 290.000 7.185 5 + 180000 36000.00 32.406 -44.183 -11.776 2.76 0.429 0.500 0.284 1.231 294.008 290.000 6.597 5 + 190000 38000.00 26.474 -35.132 -8.658 2.28 0.500 0.533 0.279 1.836 240.188 290.000 6.777 5 + 200000 40000.00 24.851 -43.072 -18.221 3.25 0.143 0.875 0.281 1.246 225.458 290.000 6.546 5 + 210000 42000.00 33.044 -45.802 -12.758 1.81 0.357 0.667 0.200 2.833 299.795 280.000 6.708 5 + 220000 44000.00 34.493 -41.933 -7.440 2.90 0.143 0.818 0.293 2.157 312.941 280.000 6.789 5 + 230000 46000.00 37.401 -55.111 -17.710 2.04 0.286 0.636 0.289 1.406 339.322 280.000 7.237 5 + 240000 48000.00 30.984 -49.979 -18.995 2.60 0.429 0.625 0.293 2.058 281.105 280.000 6.473 5 + 250000 50000.00 28.277 -43.513 -15.236 3.12 0.429 0.600 0.285 2.129 256.543 280.000 6.461 5 + 260000 52000.00 33.218 -46.279 -13.061 3.41 0.357 0.643 0.224 1.256 301.367 280.000 7.535 5 + 270000 54000.00 31.509 -48.750 -17.241 3.36 0.214 0.625 0.170 0.705 285.868 280.000 7.851 5 + 280000 56000.00 27.018 -47.154 -20.137 5.44 0.143 0.750 0.170 1.326 245.118 280.000 8.544 5 + 290000 58000.00 25.739 -52.885 -27.146 4.46 0.429 0.600 0.218 1.847 233.515 280.000 7.404 5 + 300000 60000.00 32.884 -53.652 -20.768 2.47 0.357 0.583 0.231 1.838 298.344 280.000 7.104 5 + 310000 62000.00 32.201 -58.543 -26.341 2.08 0.357 0.667 0.352 1.059 292.148 270.000 6.444 5 + 320000 64000.00 33.874 -57.328 -23.454 2.20 0.429 0.571 0.253 1.119 307.323 270.000 6.442 5 + 330000 66000.00 44.053 -54.236 -10.183 1.82 0.357 0.583 0.409 0.876 399.675 270.000 6.377 5 + 340000 68000.00 21.580 -47.195 -25.615 1.82 0.357 0.615 0.262 2.423 195.785 270.000 6.807 5 + 350000 70000.00 31.914 -48.587 -16.673 2.24 0.214 0.769 0.269 2.564 289.545 270.000 6.798 5 + 360000 72000.00 35.430 -46.210 -10.780 2.17 0.286 0.667 0.314 0.867 321.440 270.000 6.904 5 + 370000 74000.00 27.912 -50.190 -22.278 2.11 0.571 0.500 0.224 1.483 253.228 270.000 6.772 5 + 380000 76000.00 31.821 -52.682 -20.861 2.49 0.429 0.667 0.232 1.574 288.693 270.000 6.669 5 + 390000 78000.00 31.189 -49.231 -18.042 3.45 0.429 0.684 0.311 1.054 282.964 270.000 6.491 5 + 400000 80000.00 34.613 -49.912 -15.300 2.43 0.500 0.533 0.267 2.404 314.025 270.000 6.357 5 + 410000 82000.00 37.289 -55.420 -18.131 2.29 0.429 0.625 0.253 1.998 338.302 260.000 6.388 5 + 420000 84000.00 28.265 -61.323 -33.058 2.49 0.286 0.733 0.285 1.208 256.437 260.000 6.482 5 + 430000 86000.00 30.775 -57.769 -26.994 2.63 0.286 0.778 0.306 2.136 279.206 260.000 6.411 5 + 440000 88000.00 28.394 -60.710 -32.315 2.62 0.429 0.760 0.333 1.613 257.609 260.000 6.137 5 + 450000 90000.00 30.341 -59.816 -29.476 2.45 0.500 0.667 0.314 1.849 275.266 260.000 6.191 5 + 460000 92000.00 28.020 -59.546 -31.527 2.16 0.500 0.562 0.298 4.291 254.210 260.000 6.518 5 + 470000 94000.00 24.516 -53.910 -29.394 1.89 0.500 0.500 0.302 0.904 222.423 260.000 6.616 5 + 480000 96000.00 31.174 -56.790 -25.615 2.12 0.286 0.636 0.306 1.502 282.831 260.000 6.567 5 + 490000 98000.00 27.495 -62.003 -34.508 1.98 0.429 0.625 0.304 1.250 249.450 260.000 6.546 5 + 500000 100000.00 31.644 -54.502 -22.857 2.82 0.357 0.545 0.190 1.664 287.092 260.000 7.107 5 + 510000 102000.00 29.458 -51.697 -22.239 4.20 0.357 0.688 0.205 1.521 267.261 270.000 7.133 5 + 520000 104000.00 29.845 -55.365 -25.520 3.37 0.357 0.500 0.164 1.238 270.771 270.000 7.956 5 + 530000 106000.00 29.350 -55.207 -25.857 2.05 0.429 0.455 0.277 1.828 266.279 270.000 6.543 5 + 540000 108000.00 26.627 -44.780 -18.153 3.19 0.571 0.333 0.223 0.739 241.578 270.000 6.985 5 + 550000 110000.00 38.652 -53.154 -14.502 2.02 0.286 0.692 0.332 1.623 350.666 270.000 6.678 5 + 560000 112000.00 28.959 -61.675 -32.716 1.93 0.571 0.467 0.321 1.190 262.735 270.000 6.597 5 + 570000 114000.00 27.084 -45.935 -18.850 2.65 0.357 0.583 0.261 1.358 245.724 270.000 6.832 5 + 580000 116000.00 29.502 -46.857 -17.355 3.62 0.357 0.722 0.333 1.567 267.658 270.000 6.645 5 + 590000 118000.00 31.821 -50.622 -18.800 3.07 0.286 0.789 0.311 1.204 288.701 270.000 6.225 5 + 600000 120000.00 26.127 -53.471 -27.344 2.47 0.214 0.750 0.239 0.858 237.039 270.000 6.815 5 + 610000 122000.00 41.993 -51.791 -9.798 3.16 0.286 0.750 0.301 1.377 380.985 260.000 6.515 5 + 620000 124000.00 32.045 -61.632 -29.587 4.65 0.357 0.643 0.188 0.896 290.725 260.000 7.906 5 + 630000 126000.00 25.541 -58.100 -32.559 6.71 0.429 0.571 0.205 1.471 231.720 260.000 7.619 5 + 640000 128000.00 32.407 -61.801 -29.394 6.14 0.214 0.769 0.234 3.154 294.012 260.000 7.062 5 + 650000 130000.00 34.427 -53.139 -18.712 6.66 0.214 0.786 0.237 1.983 312.339 260.000 7.033 5 + 660000 132000.00 31.327 -48.417 -17.091 6.46 0.143 0.750 0.216 1.588 284.210 260.000 8.051 5 + 670000 134000.00 26.697 -53.495 -26.798 5.88 0.286 0.714 0.208 1.603 242.212 260.000 7.564 5 + 680000 136000.00 28.523 -57.063 -28.540 6.01 0.143 0.846 0.245 1.769 258.776 260.000 6.761 5 + 690000 138000.00 29.182 -47.260 -18.077 4.26 0.286 0.636 0.182 2.244 264.757 260.000 7.506 5 + 700000 140000.00 30.457 -52.767 -22.310 5.56 0.286 0.733 0.245 2.044 276.319 260.000 7.086 5 + 710000 142000.00 25.224 -65.536 -40.311 5.68 0.357 0.737 0.246 3.297 228.850 260.000 6.760 5 + 720000 144000.00 24.431 -68.230 -43.799 5.81 0.286 0.765 0.241 1.718 221.651 260.000 6.957 5 + 730000 146000.00 33.019 -57.023 -24.004 5.76 0.214 0.824 0.257 2.028 299.562 260.000 6.789 5 + 740000 148000.00 38.738 -50.094 -11.356 5.28 0.286 0.714 0.240 1.419 351.454 260.000 6.807 5 + 750000 150000.00 35.419 -52.025 -16.606 5.12 0.286 0.778 0.227 4.099 321.336 260.000 7.038 5 + 760000 152000.00 31.522 -59.670 -28.147 5.56 0.357 0.737 0.256 1.969 285.988 260.000 6.858 5 + 770000 154000.00 27.481 -55.198 -27.717 6.01 0.286 0.789 0.289 1.596 249.322 260.000 6.532 5 + 780000 156000.00 24.353 -58.478 -34.125 5.81 0.357 0.722 0.237 1.482 220.946 260.000 6.719 5 + 790000 158000.00 28.420 -54.403 -25.984 5.21 0.357 0.706 0.230 1.013 257.839 260.000 7.174 5 + 800000 160000.00 33.929 -52.578 -18.649 6.50 0.286 0.667 0.223 1.267 307.818 260.000 7.156 5 + 810000 162000.00 27.653 -40.974 -13.321 6.07 0.286 0.600 0.186 1.138 250.883 270.000 9.729 5 + 820000 164000.00 31.902 -34.650 -2.749 6.12 0.143 0.750 0.250 2.249 289.428 270.000 9.033 5 + 830000 166000.00 26.101 -50.881 -24.780 5.94 0.429 0.455 0.182 2.480 236.799 270.000 9.155 5 + 840000 168000.00 24.322 -54.733 -30.411 4.18 0.286 0.733 0.273 1.160 220.662 270.000 7.825 5 + 850000 170000.00 28.540 -45.361 -16.821 5.90 0.143 0.750 0.199 1.108 258.932 270.000 8.782 5 + 860000 172000.00 38.569 -46.772 -8.203 7.24 0.214 0.500 0.167 2.221 349.920 270.000 9.283 5 + 870000 174000.00 26.713 -44.908 -18.194 7.61 0.214 0.700 0.232 1.621 242.355 270.000 8.803 5 + 880000 176000.00 26.291 -46.909 -20.618 7.17 0.286 0.600 0.182 1.253 238.524 270.000 9.167 5 + 890000 178000.00 38.188 -46.667 -8.479 6.07 0.500 0.300 0.168 2.611 346.463 270.000 9.180 5 + 900000 180000.00 30.276 -51.279 -21.003 7.07 0.357 0.583 0.205 0.709 274.680 270.000 9.639 5 + 910000 182000.00 34.588 -35.621 -1.033 5.49 0.143 0.667 0.227 2.535 313.802 280.000 8.761 5 + 920000 184000.00 32.294 -43.456 -11.162 7.41 0.214 0.750 0.208 1.660 292.988 280.000 8.995 5 + 930000 186000.00 34.527 -41.877 -7.350 5.43 0.357 0.545 0.174 1.752 313.247 280.000 8.227 5 + 940000 188000.00 38.936 -35.465 3.471 5.20 0.143 0.750 0.193 1.873 353.249 280.000 8.215 5 + 950000 190000.00 42.661 -49.529 -6.867 5.43 0.143 0.750 0.176 1.728 387.044 280.000 8.227 5 + 960000 192000.00 31.463 -40.379 -8.915 6.01 0.214 0.667 0.192 1.644 285.452 280.000 8.568 5 + 970000 194000.00 30.499 -36.588 -6.090 6.75 0.143 0.800 0.241 1.513 276.700 280.000 7.323 5 + 980000 196000.00 33.774 -51.749 -17.975 6.94 0.214 0.667 0.202 1.337 306.415 280.000 7.024 5 + 990000 198000.00 33.875 -47.979 -14.105 6.29 0.357 0.583 0.193 3.268 307.328 280.000 7.761 5 + 1000000 200000.00 30.848 -50.140 -19.292 6.69 0.357 0.643 0.201 0.998 279.872 280.000 7.572 5