X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2FLangevin%2Fff_1l2y%2Foutputs%2F1L2Y_MD_GB006.stat;fp=examples%2Funres%2FMD%2FLangevin%2Fff_1l2y%2Foutputs%2F1L2Y_MD_GB006.stat;h=40e3e16ccea50ff57c13ae8b21c9b5a8404245e5;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/Langevin/ff_1l2y/outputs/1L2Y_MD_GB006.stat b/examples/unres/MD/Langevin/ff_1l2y/outputs/1L2Y_MD_GB006.stat new file mode 100644 index 0000000..40e3e16 --- /dev/null +++ b/examples/unres/MD/Langevin/ff_1l2y/outputs/1L2Y_MD_GB006.stat @@ -0,0 +1,101 @@ + 0 0.00 35.724 115.074 150.798 12.87 0.000 NaN NaN 4.850 324.108 300.000 15.552 6 + 10000 2000.00 34.619 0.885 35.504 7.44 0.143 0.500 0.170 0.335 314.080 300.000 10.635 6 + 20000 4000.00 27.652 -19.869 7.783 6.19 0.000 1.000 0.244 0.302 250.871 300.000 7.814 6 + 30000 6000.00 25.282 -19.208 6.073 7.15 0.214 0.667 0.217 0.265 229.368 300.000 7.821 6 + 40000 8000.00 29.385 -29.227 0.159 6.09 0.143 0.846 0.252 0.357 266.600 300.000 6.556 6 + 50000 10000.00 28.616 -19.366 9.251 5.58 0.214 0.727 0.223 0.237 259.622 300.000 7.582 6 + 60000 12000.00 34.878 -23.941 10.937 6.64 0.143 0.778 0.217 0.377 316.429 300.000 7.813 6 + 70000 14000.00 31.391 -29.072 2.319 4.60 0.214 0.786 0.247 0.316 284.799 300.000 6.533 6 + 80000 16000.00 31.498 -27.982 3.516 4.60 0.000 1.000 0.254 0.428 285.766 300.000 6.608 6 + 90000 18000.00 31.269 -31.152 0.117 5.99 0.286 0.778 0.247 0.347 283.691 300.000 7.004 6 + 100000 20000.00 33.610 -27.117 6.493 6.02 0.214 0.786 0.214 0.861 304.927 300.000 7.419 6 + 110000 22000.00 37.992 -26.882 11.109 4.10 0.214 0.700 0.245 0.280 344.679 300.000 6.630 6 + 120000 24000.00 31.671 -27.507 4.164 5.62 0.214 0.769 0.227 0.637 287.333 300.000 7.164 6 + 130000 26000.00 32.390 -15.444 16.946 3.03 0.286 0.600 0.373 0.406 293.858 300.000 7.130 6 + 140000 28000.00 32.291 -30.153 2.138 3.42 0.214 0.750 0.246 0.510 292.960 300.000 6.707 6 + 150000 30000.00 41.277 -24.829 16.448 3.09 0.214 0.812 0.361 0.801 374.489 300.000 6.450 6 + 160000 32000.00 27.100 -20.200 6.901 4.05 0.071 0.889 0.283 1.180 245.868 300.000 7.341 6 + 170000 34000.00 36.772 -31.394 5.378 3.04 0.357 0.722 0.336 0.442 333.614 300.000 6.614 6 + 180000 36000.00 38.031 -28.137 9.894 2.97 0.286 0.667 0.314 0.210 345.032 300.000 6.646 6 + 190000 38000.00 32.240 -29.235 3.004 2.77 0.357 0.643 0.334 0.419 292.495 300.000 6.910 6 + 200000 40000.00 26.898 -24.047 2.851 3.98 0.286 0.800 0.386 0.475 244.032 300.000 6.339 6 + 210000 42000.00 33.706 -31.787 1.919 3.22 0.143 0.800 0.377 0.200 305.799 300.000 6.792 6 + 220000 44000.00 28.125 -30.378 -2.253 3.11 0.357 0.545 0.244 0.491 255.164 300.000 7.157 6 + 230000 46000.00 29.033 -24.256 4.777 2.57 0.429 0.333 0.197 0.513 263.406 300.000 7.292 6 + 240000 48000.00 25.531 -25.604 -0.073 3.45 0.357 0.545 0.198 0.178 231.631 300.000 7.656 6 + 250000 50000.00 34.069 -20.662 13.407 3.13 0.286 0.714 0.341 0.564 309.089 300.000 6.747 6 + 260000 52000.00 33.873 -25.764 8.109 3.33 0.214 0.786 0.305 0.384 307.314 300.000 6.661 6 + 270000 54000.00 36.384 -36.328 0.056 2.70 0.214 0.769 0.245 0.231 330.090 300.000 6.911 6 + 280000 56000.00 35.999 -28.510 7.489 3.06 0.357 0.545 0.165 0.602 326.600 300.000 7.308 6 + 290000 58000.00 24.801 -26.764 -1.963 4.04 0.286 0.667 0.269 0.531 225.011 300.000 6.065 6 + 300000 60000.00 30.764 -33.101 -2.337 2.52 0.429 0.500 0.212 0.298 279.110 300.000 6.749 6 + 310000 62000.00 31.393 -34.352 -2.960 2.65 0.357 0.688 0.335 0.555 284.812 300.000 6.317 6 + 320000 64000.00 26.058 -25.927 0.131 2.80 0.286 0.714 0.354 0.456 236.410 300.000 6.373 6 + 330000 66000.00 33.519 -28.907 4.612 3.42 0.643 0.438 0.281 0.739 304.106 300.000 6.867 6 + 340000 68000.00 29.389 -27.777 1.612 4.65 0.286 0.636 0.165 0.660 266.629 300.000 8.020 6 + 350000 70000.00 27.980 -23.420 4.560 4.48 0.214 0.727 0.194 0.810 253.853 300.000 8.188 6 + 360000 72000.00 31.876 -28.551 3.324 3.00 0.214 0.571 0.175 0.808 289.193 300.000 7.326 6 + 370000 74000.00 31.973 -24.762 7.210 2.89 0.429 0.538 0.171 0.499 290.073 300.000 7.151 6 + 380000 76000.00 31.409 -26.704 4.705 3.67 0.143 0.750 0.205 0.261 284.956 300.000 7.734 6 + 390000 78000.00 26.935 -24.109 2.826 3.52 0.143 0.800 0.177 0.433 244.365 300.000 7.464 6 + 400000 80000.00 26.384 -28.919 -2.534 2.86 0.286 0.636 0.269 0.304 239.373 300.000 7.232 6 + 410000 82000.00 35.414 -39.729 -4.315 2.78 0.286 0.636 0.273 0.367 321.292 300.000 6.770 6 + 420000 84000.00 30.249 -27.025 3.224 3.71 0.429 0.571 0.175 0.155 274.434 300.000 7.793 6 + 430000 86000.00 39.874 -25.426 14.448 3.07 0.143 0.778 0.172 1.244 361.760 300.000 7.622 6 + 440000 88000.00 36.125 -30.608 5.517 3.11 0.286 0.667 0.295 1.096 327.743 300.000 7.171 6 + 450000 90000.00 31.461 -13.997 17.463 3.88 0.429 0.400 0.173 0.885 285.429 300.000 7.667 6 + 460000 92000.00 32.626 -24.136 8.490 3.74 0.429 0.500 0.174 0.322 296.003 300.000 7.568 6 + 470000 94000.00 31.929 -25.418 6.511 3.76 0.357 0.545 0.207 0.552 289.678 300.000 7.714 6 + 480000 96000.00 28.917 -28.453 0.464 2.46 0.429 0.538 0.248 0.338 262.350 300.000 6.916 6 + 490000 98000.00 31.841 -29.468 2.373 2.68 0.286 0.667 0.292 0.630 288.880 300.000 6.658 6 + 500000 100000.00 30.450 -33.929 -3.480 3.32 0.357 0.667 0.309 0.513 276.255 300.000 6.393 6 + 510000 102000.00 28.982 -24.066 4.916 3.81 0.214 0.786 0.367 0.155 262.938 300.000 6.321 6 + 520000 104000.00 33.828 -31.489 2.340 3.46 0.286 0.714 0.286 0.295 306.908 300.000 6.751 6 + 530000 106000.00 26.182 -28.223 -2.041 3.40 0.286 0.750 0.352 0.223 237.536 300.000 6.616 6 + 540000 108000.00 34.107 -21.336 12.771 2.69 0.357 0.375 0.182 0.327 309.435 300.000 7.424 6 + 550000 110000.00 32.699 -31.312 1.387 3.43 0.357 0.706 0.382 0.342 296.658 300.000 6.839 6 + 560000 112000.00 41.584 -32.421 9.163 3.02 0.286 0.692 0.210 0.481 377.274 300.000 7.298 6 + 570000 114000.00 35.299 -29.468 5.831 2.83 0.357 0.500 0.205 0.616 320.252 300.000 7.197 6 + 580000 116000.00 30.199 -25.484 4.715 3.17 0.286 0.556 0.162 0.481 273.981 300.000 7.913 6 + 590000 118000.00 33.085 -24.971 8.114 2.36 0.286 0.733 0.252 0.448 300.163 300.000 6.798 6 + 600000 120000.00 39.440 -22.502 16.938 2.84 0.357 0.545 0.244 0.218 357.820 300.000 7.310 6 + 610000 122000.00 36.694 -37.973 -1.279 2.58 0.286 0.714 0.305 0.225 332.905 300.000 6.402 6 + 620000 124000.00 39.242 -27.298 11.944 2.73 0.286 0.636 0.240 0.561 356.025 300.000 7.273 6 + 630000 126000.00 40.847 -42.410 -1.563 2.67 0.500 0.632 0.349 0.231 370.583 300.000 6.617 6 + 640000 128000.00 31.449 -27.183 4.266 2.57 0.286 0.714 0.289 0.233 285.319 300.000 6.639 6 + 650000 130000.00 34.795 -33.250 1.545 2.78 0.286 0.714 0.390 0.348 315.677 300.000 6.366 6 + 660000 132000.00 25.492 -23.343 2.149 2.82 0.286 0.750 0.256 0.435 231.276 300.000 6.399 6 + 670000 134000.00 32.132 -39.157 -7.025 2.62 0.429 0.571 0.240 0.266 291.517 300.000 6.769 6 + 680000 136000.00 29.579 -22.887 6.692 2.28 0.500 0.562 0.276 0.486 268.355 300.000 6.597 6 + 690000 138000.00 37.133 -26.834 10.299 2.69 0.500 0.462 0.269 0.771 336.889 300.000 7.361 6 + 700000 140000.00 30.939 -34.626 -3.687 2.75 0.429 0.455 0.215 0.520 280.691 300.000 6.685 6 + 710000 142000.00 36.328 -21.670 14.658 4.41 0.214 0.571 0.240 0.546 329.583 300.000 7.739 6 + 720000 144000.00 39.183 -27.188 11.995 4.32 0.357 0.688 0.347 0.263 355.490 300.000 6.853 6 + 730000 146000.00 34.246 -30.266 3.980 3.41 0.357 0.750 0.407 0.383 310.695 300.000 6.568 6 + 740000 148000.00 30.811 -34.877 -4.066 2.92 0.357 0.643 0.338 0.540 279.538 300.000 6.299 6 + 750000 150000.00 35.884 -32.479 3.405 2.66 0.357 0.615 0.294 0.578 325.561 300.000 6.755 6 + 760000 152000.00 26.739 -23.576 3.163 2.84 0.214 0.750 0.216 0.508 242.589 300.000 6.763 6 + 770000 154000.00 27.892 -23.312 4.580 3.16 0.214 0.400 0.155 0.287 253.047 300.000 7.463 6 + 780000 156000.00 30.932 -17.520 13.412 3.01 0.429 0.538 0.269 0.755 280.631 300.000 6.745 6 + 790000 158000.00 32.871 -21.070 11.801 4.07 0.214 0.750 0.193 0.557 298.220 300.000 7.604 6 + 800000 160000.00 34.957 -27.728 7.229 3.00 0.286 0.733 0.324 0.507 317.152 300.000 6.871 6 + 810000 162000.00 30.403 -36.683 -6.280 3.07 0.286 0.636 0.260 0.447 275.830 300.000 6.570 6 + 820000 164000.00 33.792 -33.286 0.505 3.41 0.357 0.583 0.284 0.453 306.575 300.000 6.400 6 + 830000 166000.00 31.814 -26.721 5.093 3.62 0.286 0.733 0.273 0.279 288.632 300.000 6.658 6 + 840000 168000.00 38.867 -30.380 8.487 2.74 0.357 0.688 0.307 0.636 352.620 300.000 6.901 6 + 850000 170000.00 29.060 -28.051 1.009 2.43 0.286 0.667 0.246 0.294 263.646 300.000 6.892 6 + 860000 172000.00 36.441 -29.342 7.099 3.08 0.357 0.583 0.284 0.590 330.611 300.000 7.061 6 + 870000 174000.00 34.557 -30.124 4.433 2.78 0.286 0.692 0.245 0.380 313.518 300.000 6.902 6 + 880000 176000.00 31.930 -26.483 5.447 2.73 0.286 0.636 0.240 0.376 289.688 300.000 7.075 6 + 890000 178000.00 29.274 -32.599 -3.325 3.16 0.357 0.615 0.297 0.778 265.590 300.000 6.541 6 + 900000 180000.00 37.368 -24.794 12.574 2.82 0.357 0.643 0.231 0.282 339.026 300.000 7.479 6 + 910000 182000.00 29.393 -25.862 3.531 2.97 0.214 0.700 0.255 0.359 266.666 300.000 7.242 6 + 920000 184000.00 35.651 -33.263 2.388 2.89 0.286 0.636 0.339 0.782 323.443 300.000 6.843 6 + 930000 186000.00 27.062 -21.993 5.069 2.99 0.214 0.769 0.241 0.309 245.520 300.000 6.998 6 + 940000 188000.00 29.497 -28.030 1.467 2.59 0.357 0.643 0.266 0.297 267.613 300.000 6.792 6 + 950000 190000.00 33.200 -24.410 8.790 3.44 0.286 0.500 0.182 0.519 301.208 300.000 7.829 6 + 960000 192000.00 32.994 -30.724 2.270 2.74 0.357 0.643 0.273 0.448 299.339 300.000 7.175 6 + 970000 194000.00 31.861 -28.402 3.460 3.12 0.214 0.769 0.437 0.324 289.061 300.000 6.615 6 + 980000 196000.00 27.574 -18.759 8.814 2.97 0.286 0.556 0.202 0.461 250.162 300.000 7.332 6 + 990000 198000.00 30.731 -24.819 5.911 4.18 0.286 0.429 0.169 0.494 278.805 300.000 8.335 6 + 1000000 200000.00 37.644 -24.131 13.513 2.89 0.357 0.500 0.177 0.527 341.522 300.000 7.206 6