X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FLangevin%2Fff_1l2y%2F1L2Y_MD_GB000.stat;fp=examples%2Funres%2Fnew%2FMD%2FLangevin%2Fff_1l2y%2F1L2Y_MD_GB000.stat;h=0000000000000000000000000000000000000000;hp=f04032acc23be49a04a43b1256bc4220776e71f1;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD_GB000.stat b/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD_GB000.stat deleted file mode 100644 index f04032a..0000000 --- a/examples/unres/new/MD/Langevin/ff_1l2y/1L2Y_MD_GB000.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 31.622 115.074 146.696 12.87 0.000 NaN NaN 4.850 286.889 300.000 15.552 0 - 10000 2000.00 35.789 -17.920 17.869 6.55 0.143 0.500 0.193 0.225 324.693 300.000 9.697 0 - 20000 4000.00 34.568 -10.249 24.319 6.51 0.286 0.000 0.148 0.441 313.619 300.000 9.407 0 - 30000 6000.00 38.615 -30.078 8.537 6.84 0.286 0.500 0.159 0.266 350.337 300.000 9.206 0 - 40000 8000.00 37.308 -31.528 5.780 2.56 0.357 0.583 0.170 0.286 338.480 300.000 7.123 0 - 50000 10000.00 30.550 -35.845 -5.295 3.17 0.429 0.538 0.290 0.263 277.163 300.000 7.006 0 - 60000 12000.00 34.823 -35.395 -0.571 2.71 0.357 0.667 0.297 0.546 315.936 300.000 6.641 0 - 70000 14000.00 35.509 -20.407 15.101 2.50 0.429 0.400 0.168 0.864 322.155 300.000 6.990 0 - 80000 16000.00 27.312 -23.652 3.660 4.06 0.429 0.500 0.186 1.027 247.788 300.000 7.238 0 - 90000 18000.00 35.879 -31.369 4.510 4.00 0.357 0.583 0.167 0.496 325.512 300.000 7.974 0 - 100000 20000.00 24.975 -35.025 -10.050 2.72 0.429 0.600 0.224 0.202 226.584 300.000 6.793 0 - 110000 22000.00 21.606 -26.935 -5.329 2.75 0.500 0.632 0.318 0.433 196.020 300.000 6.307 0 - 120000 24000.00 34.642 -28.279 6.363 3.82 0.286 0.333 0.197 0.242 314.288 300.000 8.115 0 - 130000 26000.00 28.593 -23.927 4.667 2.97 0.286 0.636 0.215 0.339 259.414 300.000 6.933 0 - 140000 28000.00 27.403 -39.233 -11.830 3.06 0.286 0.667 0.205 0.947 248.616 300.000 6.874 0 - 150000 30000.00 25.088 -32.729 -7.641 2.88 0.357 0.706 0.390 0.266 227.607 300.000 6.435 0 - 160000 32000.00 33.814 -35.651 -1.837 3.35 0.429 0.600 0.379 0.627 306.779 300.000 6.614 0 - 170000 34000.00 40.094 -24.316 15.779 2.80 0.214 0.727 0.331 0.534 363.757 300.000 6.787 0 - 180000 36000.00 34.321 -19.518 14.804 4.03 0.071 0.889 0.232 1.117 311.381 300.000 7.095 0 - 190000 38000.00 42.200 -30.060 12.140 3.77 0.214 0.769 0.287 1.244 382.859 300.000 6.870 0 - 200000 40000.00 32.914 -28.797 4.117 2.99 0.429 0.600 0.336 0.198 298.614 300.000 6.803 0 - 210000 42000.00 31.163 -17.137 14.026 3.35 0.214 0.769 0.255 0.179 282.723 300.000 6.654 0 - 220000 44000.00 33.979 -26.259 7.720 3.62 0.214 0.800 0.321 0.938 308.273 300.000 6.722 0 - 230000 46000.00 28.497 -15.070 13.427 3.45 0.214 0.625 0.193 0.508 258.536 300.000 7.750 0 - 240000 48000.00 32.321 -28.001 4.320 3.66 0.214 0.769 0.371 0.251 293.231 300.000 6.519 0 - 250000 50000.00 32.725 -27.981 4.743 2.98 0.286 0.636 0.306 0.750 296.895 300.000 7.168 0 - 260000 52000.00 31.420 -19.731 11.690 2.89 0.357 0.688 0.398 0.710 285.062 300.000 6.836 0 - 270000 54000.00 37.801 -28.170 9.631 3.12 0.357 0.583 0.208 0.459 342.950 300.000 6.850 0 - 280000 56000.00 32.946 -25.870 7.076 3.66 0.286 0.600 0.309 1.341 298.902 300.000 6.640 0 - 290000 58000.00 37.585 -44.377 -6.792 3.29 0.357 0.706 0.404 0.336 340.992 300.000 6.308 0 - 300000 60000.00 32.218 -28.395 3.823 2.98 0.357 0.615 0.308 0.722 292.296 300.000 6.399 0 - 310000 62000.00 30.597 -29.735 0.862 2.96 0.357 0.615 0.311 0.934 277.592 300.000 7.202 0 - 320000 64000.00 31.990 -10.830 21.160 3.09 0.357 0.615 0.374 1.304 290.227 300.000 7.473 0 - 330000 66000.00 38.279 -22.947 15.331 2.89 0.286 0.500 0.318 0.544 347.286 300.000 6.963 0 - 340000 68000.00 33.612 -15.968 17.644 5.63 0.000 1.000 0.288 0.569 304.948 300.000 8.174 0 - 350000 70000.00 30.506 -23.473 7.033 5.41 0.143 0.867 0.285 0.204 276.765 300.000 6.598 0 - 360000 72000.00 29.988 -26.273 3.716 5.39 0.071 0.857 0.221 1.101 272.071 300.000 6.743 0 - 370000 74000.00 38.329 -18.198 20.132 3.15 0.357 0.444 0.192 0.912 347.744 300.000 7.103 0 - 380000 76000.00 43.556 -18.805 24.751 3.44 0.214 0.700 0.232 0.335 395.161 300.000 7.429 0 - 390000 78000.00 26.942 -23.243 3.699 3.75 0.214 0.727 0.236 1.203 244.432 300.000 6.793 0 - 400000 80000.00 25.842 -13.158 12.685 4.61 0.143 0.750 0.193 0.957 234.456 300.000 7.664 0 - 410000 82000.00 40.298 -35.138 5.160 2.73 0.429 0.500 0.174 1.356 365.604 300.000 7.237 0 - 420000 84000.00 37.382 -25.558 11.824 2.83 0.357 0.583 0.239 0.922 339.150 300.000 6.694 0 - 430000 86000.00 34.256 -34.735 -0.479 3.34 0.357 0.583 0.235 0.591 310.786 300.000 7.363 0 - 440000 88000.00 27.972 -24.634 3.338 3.26 0.357 0.500 0.182 0.632 253.778 300.000 7.021 0 - 450000 90000.00 42.306 -28.777 13.529 2.53 0.214 0.769 0.234 1.444 383.822 300.000 6.571 0 - 460000 92000.00 33.074 -26.633 6.441 2.57 0.143 0.833 0.333 0.895 300.066 300.000 7.014 0 - 470000 94000.00 38.164 -21.086 17.078 2.93 0.429 0.571 0.286 0.404 346.246 300.000 6.610 0 - 480000 96000.00 27.531 -28.005 -0.475 2.87 0.286 0.714 0.273 0.312 249.773 300.000 6.687 0 - 490000 98000.00 37.333 -38.268 -0.935 2.85 0.357 0.643 0.299 0.386 338.707 300.000 6.364 0 - 500000 100000.00 32.727 -28.836 3.891 3.28 0.214 0.750 0.311 0.475 296.920 300.000 6.960 0 - 510000 102000.00 36.323 -28.687 7.636 2.46 0.214 0.750 0.314 1.119 329.539 300.000 6.872 0 - 520000 104000.00 34.083 -35.574 -1.492 2.58 0.357 0.545 0.293 0.471 309.215 300.000 6.463 0 - 530000 106000.00 36.820 -32.727 4.094 2.88 0.500 0.611 0.288 0.452 334.051 300.000 7.174 0 - 540000 108000.00 34.851 -23.953 10.898 4.11 0.214 0.625 0.165 0.176 316.190 300.000 8.311 0 - 550000 110000.00 32.162 -27.975 4.187 2.83 0.286 0.600 0.232 0.587 291.789 300.000 7.267 0 - 560000 112000.00 41.486 -31.584 9.902 3.56 0.286 0.750 0.256 0.327 376.382 300.000 6.675 0 - 570000 114000.00 45.362 -25.490 19.873 3.27 0.214 0.625 0.182 0.328 411.551 300.000 7.990 0 - 580000 116000.00 35.523 -21.572 13.951 4.04 0.429 0.600 0.342 0.707 322.279 300.000 7.314 0 - 590000 118000.00 37.481 -19.925 17.555 2.60 0.429 0.571 0.370 0.323 340.044 300.000 6.991 0 - 600000 120000.00 39.832 -17.825 22.007 2.58 0.429 0.500 0.208 0.313 361.377 300.000 7.244 0 - 610000 122000.00 35.512 -25.425 10.087 2.66 0.214 0.750 0.307 0.363 322.187 300.000 7.021 0 - 620000 124000.00 29.020 -21.528 7.492 3.08 0.357 0.545 0.231 0.510 263.282 300.000 7.205 0 - 630000 126000.00 30.566 -22.283 8.282 3.09 0.214 0.786 0.315 0.414 277.309 300.000 6.684 0 - 640000 128000.00 32.113 -29.199 2.914 2.82 0.357 0.545 0.277 0.519 291.345 300.000 7.192 0 - 650000 130000.00 32.476 -19.208 13.268 3.63 0.214 0.500 0.258 1.471 294.641 300.000 7.941 0 - 660000 132000.00 35.174 -27.300 7.873 2.71 0.357 0.545 0.194 0.645 319.114 300.000 7.415 0 - 670000 134000.00 34.392 -26.011 8.381 3.65 0.214 0.727 0.277 0.710 312.021 300.000 6.702 0 - 680000 136000.00 27.775 -20.984 6.791 3.22 0.143 0.818 0.430 0.248 251.987 300.000 6.513 0 - 690000 138000.00 36.690 -34.620 2.070 2.81 0.286 0.733 0.430 0.244 332.872 300.000 6.643 0 - 700000 140000.00 30.639 -29.006 1.634 3.20 0.357 0.750 0.361 0.580 277.977 300.000 6.645 0 - 710000 142000.00 32.824 -22.860 9.964 3.56 0.143 0.867 0.300 0.367 297.795 300.000 6.987 0 - 720000 144000.00 29.478 -23.758 5.720 3.64 0.143 0.818 0.306 0.430 267.441 300.000 6.713 0 - 730000 146000.00 28.295 -30.510 -2.214 3.04 0.214 0.750 0.208 0.650 256.710 300.000 7.249 0 - 740000 148000.00 32.776 -29.501 3.275 3.33 0.286 0.733 0.291 0.862 297.360 300.000 6.725 0 - 750000 150000.00 40.165 -22.497 17.669 4.11 0.214 0.812 0.366 0.754 364.402 300.000 6.363 0 - 760000 152000.00 35.246 -19.208 16.038 3.01 0.429 0.538 0.346 0.615 319.772 300.000 6.749 0 - 770000 154000.00 34.259 -18.024 16.236 2.75 0.357 0.583 0.348 0.839 310.819 300.000 6.955 0 - 780000 156000.00 36.085 -22.032 14.053 3.16 0.286 0.692 0.189 0.472 327.384 300.000 7.243 0 - 790000 158000.00 28.835 -30.659 -1.824 3.51 0.214 0.727 0.281 0.476 261.609 300.000 6.754 0 - 800000 160000.00 26.226 -24.960 1.266 2.87 0.357 0.375 0.261 0.502 237.932 300.000 6.914 0 - 810000 162000.00 35.102 -29.516 5.585 3.74 0.286 0.750 0.355 0.181 318.461 300.000 6.731 0 - 820000 164000.00 25.795 -33.358 -7.562 2.97 0.214 0.786 0.445 0.074 234.027 300.000 6.733 0 - 830000 166000.00 30.443 -23.583 6.860 3.47 0.214 0.824 0.398 0.427 276.192 300.000 6.238 0 - 840000 168000.00 33.985 -31.876 2.109 3.07 0.357 0.615 0.276 0.433 308.333 300.000 6.573 0 - 850000 170000.00 34.634 -23.473 11.160 4.01 0.071 0.857 0.247 0.639 314.216 300.000 7.489 0 - 860000 172000.00 28.104 -34.505 -6.402 3.46 0.357 0.722 0.326 0.660 254.970 300.000 6.526 0 - 870000 174000.00 33.303 -33.267 0.036 3.06 0.357 0.615 0.339 0.621 302.138 300.000 7.007 0 - 880000 176000.00 35.088 -24.443 10.645 3.26 0.214 0.786 0.370 0.241 318.338 300.000 6.753 0 - 890000 178000.00 31.376 -35.495 -4.119 3.46 0.357 0.643 0.399 0.445 284.657 300.000 6.223 0 - 900000 180000.00 34.029 -27.766 6.263 3.15 0.214 0.700 0.300 0.826 308.727 300.000 7.109 0 - 910000 182000.00 30.328 -24.325 6.003 2.88 0.214 0.727 0.289 0.449 275.152 300.000 7.125 0 - 920000 184000.00 36.270 -20.085 16.186 2.97 0.357 0.583 0.201 0.709 329.061 300.000 6.793 0 - 930000 186000.00 34.769 -34.830 -0.061 2.63 0.571 0.429 0.295 0.561 315.443 300.000 6.907 0 - 940000 188000.00 31.756 -28.459 3.297 2.62 0.286 0.667 0.246 0.327 288.105 300.000 7.044 0 - 950000 190000.00 33.146 -29.088 4.058 3.12 0.429 0.455 0.207 0.640 300.719 300.000 7.207 0 - 960000 192000.00 29.298 -16.241 13.057 5.18 0.143 0.500 0.159 0.776 265.808 300.000 9.083 0 - 970000 194000.00 35.759 -16.647 19.112 5.29 0.143 0.778 0.212 0.310 324.424 300.000 7.732 0 - 980000 196000.00 37.052 -21.534 15.519 5.24 0.214 0.750 0.409 1.325 336.156 300.000 6.836 0 - 990000 198000.00 36.668 -14.065 22.603 5.00 0.143 0.778 0.197 0.663 332.675 300.000 8.149 0 - 1000000 200000.00 29.981 -20.305 9.677 4.69 0.286 0.692 0.241 0.265 272.005 300.000 6.867 0