X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2F1L2Y_REMD_GB006.stat;fp=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2F1L2Y_REMD_GB006.stat;h=0000000000000000000000000000000000000000;hp=06d20fe5d230428f97bfda54cf179522c1fd169c;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD_GB006.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD_GB006.stat deleted file mode 100644 index 06d20fe..0000000 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD_GB006.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 36.198 64.654 100.852 0.00 1.000 0.000 0.308 1.972 328.411 310.000 7.001 6 - 10000 2000.00 30.936 -21.121 9.816 3.62 0.357 0.643 0.266 0.459 280.672 310.000 6.765 6 - 20000 4000.00 32.070 -29.678 2.392 2.88 0.357 0.706 0.337 0.232 290.955 310.000 6.844 6 - 30000 6000.00 28.530 -16.611 11.919 4.49 0.286 0.733 0.252 0.515 258.835 310.000 6.611 6 - 40000 8000.00 31.138 -22.558 8.580 5.79 0.214 0.727 0.227 0.648 282.497 310.000 7.732 6 - 50000 10000.00 23.026 -8.697 14.329 4.55 0.143 0.667 0.212 0.605 208.905 310.000 7.927 6 - 60000 12000.00 37.107 -12.809 24.298 3.50 0.214 0.400 0.191 0.811 336.652 310.000 7.929 6 - 70000 14000.00 30.616 -17.706 12.910 2.85 0.214 0.667 0.268 0.804 277.762 310.000 6.922 6 - 80000 16000.00 34.195 -18.046 16.149 2.94 0.214 0.750 0.258 0.446 310.236 310.000 7.122 6 - 90000 18000.00 30.636 -20.161 10.475 3.06 0.357 0.500 0.282 0.864 277.944 310.000 7.292 6 - 100000 20000.00 34.592 -16.455 18.137 3.48 0.000 1.000 0.369 0.280 313.836 310.000 7.252 6 - 110000 22000.00 32.984 -20.757 12.226 5.46 0.286 0.500 0.176 0.652 299.245 300.000 8.979 6 - 120000 24000.00 27.691 -33.771 -6.079 3.10 0.357 0.545 0.248 0.238 251.229 300.000 6.934 6 - 130000 26000.00 26.927 -23.434 3.493 4.63 0.357 0.583 0.178 0.394 244.296 300.000 7.527 6 - 140000 28000.00 33.032 -20.573 12.460 3.40 0.357 0.583 0.212 0.568 299.684 300.000 7.541 6 - 150000 30000.00 26.950 -25.113 1.837 5.11 0.286 0.600 0.182 0.376 244.503 300.000 8.433 6 - 160000 32000.00 28.361 -22.438 5.923 3.25 0.071 0.889 0.263 1.267 257.303 300.000 7.128 6 - 170000 34000.00 29.560 -27.328 2.232 3.56 0.357 0.615 0.255 0.354 268.181 300.000 6.854 6 - 180000 36000.00 24.161 -32.009 -7.848 2.83 0.286 0.600 0.182 0.331 219.199 300.000 6.979 6 - 190000 38000.00 28.310 -33.332 -5.022 2.92 0.429 0.647 0.329 0.280 256.840 300.000 6.761 6 - 200000 40000.00 28.063 -28.163 -0.100 5.35 0.214 0.824 0.289 0.522 254.604 300.000 6.688 6 - 210000 42000.00 29.317 -27.526 1.791 2.93 0.357 0.545 0.169 0.284 265.977 290.000 7.307 6 - 220000 44000.00 31.524 -36.415 -4.891 2.81 0.429 0.538 0.290 0.305 285.998 290.000 6.907 6 - 230000 46000.00 30.429 -36.118 -5.689 2.96 0.500 0.588 0.230 0.440 276.068 290.000 6.978 6 - 240000 48000.00 37.173 -31.672 5.501 2.96 0.214 0.786 0.360 0.179 337.253 290.000 6.970 6 - 250000 50000.00 32.695 -36.390 -3.695 2.84 0.286 0.733 0.352 0.505 296.623 290.000 6.992 6 - 260000 52000.00 26.382 -26.796 -0.414 2.47 0.357 0.583 0.227 0.767 239.349 290.000 6.893 6 - 270000 54000.00 28.984 -29.084 -0.099 3.14 0.286 0.733 0.297 0.644 262.959 290.000 6.899 6 - 280000 56000.00 28.158 -34.409 -6.250 2.48 0.286 0.667 0.284 0.558 255.468 290.000 7.092 6 - 290000 58000.00 32.308 -25.119 7.189 3.20 0.286 0.556 0.207 1.038 293.118 290.000 7.222 6 - 300000 60000.00 23.431 -31.833 -8.402 6.04 0.286 0.667 0.189 0.319 212.575 290.000 7.637 6 - 310000 62000.00 30.891 -10.653 20.238 3.34 0.071 0.889 0.343 0.558 280.261 310.000 6.980 6 - 320000 64000.00 30.521 -18.588 11.933 2.81 0.357 0.545 0.186 0.786 276.898 310.000 7.586 6 - 330000 66000.00 26.261 -22.424 3.837 3.03 0.214 0.700 0.318 0.322 238.253 310.000 7.051 6 - 340000 68000.00 33.361 -12.219 21.142 5.21 0.143 0.333 0.136 0.858 302.671 310.000 8.960 6 - 350000 70000.00 37.780 -1.959 35.821 4.77 0.143 0.778 0.293 0.939 342.757 310.000 7.316 6 - 360000 72000.00 30.604 -11.878 18.726 6.06 0.214 0.667 0.232 0.362 277.654 310.000 7.178 6 - 370000 74000.00 32.027 -13.610 18.417 5.58 0.143 0.500 0.170 0.948 290.570 310.000 9.524 6 - 380000 76000.00 31.634 -4.784 26.849 4.21 0.286 0.636 0.256 1.556 286.996 310.000 6.923 6 - 390000 78000.00 27.922 -11.927 15.995 4.41 0.214 0.667 0.197 0.720 253.322 310.000 8.068 6 - 400000 80000.00 28.951 -9.812 19.139 3.86 0.143 0.714 0.227 0.397 262.661 310.000 7.821 6 - 410000 82000.00 28.474 -17.415 11.059 4.00 0.429 0.333 0.167 0.802 258.331 310.000 8.122 6 - 420000 84000.00 26.519 -21.728 4.791 2.81 0.214 0.625 0.188 0.601 240.592 310.000 7.019 6 - 430000 86000.00 28.242 -12.744 15.497 2.94 0.286 0.600 0.191 0.838 256.224 310.000 7.484 6 - 440000 88000.00 29.577 -17.945 11.632 3.42 0.286 0.429 0.162 0.243 268.337 310.000 7.224 6 - 450000 90000.00 28.627 -19.435 9.192 3.76 0.357 0.444 0.227 0.440 259.716 310.000 7.579 6 - 460000 92000.00 32.430 -23.939 8.491 2.61 0.357 0.583 0.273 0.230 294.218 310.000 7.108 6 - 470000 94000.00 36.852 -15.142 21.711 2.94 0.286 0.667 0.326 0.159 334.344 310.000 6.776 6 - 480000 96000.00 31.104 -21.889 9.215 2.93 0.429 0.538 0.364 0.269 282.191 310.000 6.947 6 - 490000 98000.00 32.483 -11.496 20.987 4.96 0.143 0.667 0.159 0.791 294.702 310.000 9.021 6 - 500000 100000.00 46.392 -19.457 26.935 2.94 0.357 0.643 0.292 0.698 420.892 310.000 6.775 6 - 510000 102000.00 31.043 -12.587 18.456 3.58 0.214 0.750 0.314 0.708 281.643 310.000 6.318 6 - 520000 104000.00 26.539 -15.781 10.758 4.86 0.143 0.818 0.198 0.281 240.774 310.000 8.140 6 - 530000 106000.00 33.602 -18.926 14.677 3.93 0.071 0.917 0.307 0.540 304.859 310.000 6.830 6 - 540000 108000.00 34.312 -13.569 20.743 3.57 0.357 0.286 0.169 0.976 311.298 310.000 7.490 6 - 550000 110000.00 37.533 -27.890 9.643 2.59 0.357 0.500 0.205 0.193 340.519 310.000 6.934 6 - 560000 112000.00 35.578 -16.126 19.452 5.29 0.214 0.667 0.177 0.940 322.786 310.000 8.572 6 - 570000 114000.00 40.963 -17.095 23.868 2.41 0.643 0.357 0.286 1.145 371.641 310.000 6.715 6 - 580000 116000.00 32.375 -8.814 23.561 2.46 0.429 0.455 0.165 0.770 293.720 310.000 7.271 6 - 590000 118000.00 33.460 -11.883 21.577 4.14 0.214 0.500 0.212 0.809 303.570 310.000 7.989 6 - 600000 120000.00 33.904 -13.279 20.625 3.24 0.286 0.692 0.276 0.753 307.595 310.000 6.792 6 - 610000 122000.00 39.110 -25.093 14.017 3.59 0.214 0.727 0.244 1.075 354.830 310.000 7.066 6 - 620000 124000.00 32.552 -22.205 10.346 2.89 0.357 0.583 0.193 0.336 295.326 310.000 7.176 6 - 630000 126000.00 28.431 -19.043 9.388 3.01 0.214 0.750 0.356 0.624 257.942 310.000 6.607 6 - 640000 128000.00 26.186 -14.056 12.130 2.83 0.357 0.500 0.245 0.178 237.573 310.000 7.427 6 - 650000 130000.00 33.193 -22.348 10.845 4.30 0.357 0.643 0.253 0.247 301.148 310.000 6.808 6 - 660000 132000.00 48.647 -24.566 24.081 2.51 0.214 0.769 0.308 0.639 441.350 310.000 6.723 6 - 670000 134000.00 28.535 -15.092 13.443 4.25 0.214 0.667 0.207 0.331 258.881 310.000 8.055 6 - 680000 136000.00 27.353 -12.394 14.960 3.33 0.357 0.615 0.381 0.337 248.165 310.000 6.869 6 - 690000 138000.00 44.557 -23.486 21.071 3.25 0.071 0.857 0.175 0.737 404.245 310.000 7.054 6 - 700000 140000.00 32.564 -21.548 11.016 5.50 0.143 0.714 0.201 0.278 295.441 310.000 8.210 6 - 710000 142000.00 28.719 -9.050 19.669 4.73 0.214 0.727 0.207 1.303 260.551 320.000 7.037 6 - 720000 144000.00 29.325 -16.387 12.938 4.34 0.214 0.400 0.209 0.873 266.052 320.000 8.392 6 - 730000 146000.00 35.484 -6.223 29.262 3.62 0.357 0.583 0.246 0.316 321.933 320.000 7.131 6 - 740000 148000.00 29.744 -10.768 18.976 4.41 0.143 0.714 0.292 0.837 269.851 320.000 8.151 6 - 750000 150000.00 35.598 -8.796 26.802 6.30 0.143 0.500 0.170 1.301 322.964 320.000 10.109 6 - 760000 152000.00 35.377 -6.489 28.888 3.58 0.286 0.600 0.214 0.415 320.960 320.000 7.849 6 - 770000 154000.00 35.850 -16.417 19.433 4.32 0.286 0.667 0.254 0.285 325.246 320.000 7.042 6 - 780000 156000.00 33.378 -14.954 18.424 3.62 0.143 0.667 0.159 0.883 302.825 320.000 7.991 6 - 790000 158000.00 34.659 -13.408 21.252 3.48 0.286 0.500 0.199 0.490 314.448 320.000 7.114 6 - 800000 160000.00 32.419 -6.204 26.216 5.60 0.214 0.769 0.238 0.837 294.124 320.000 7.292 6 - 810000 162000.00 24.551 9.286 33.837 3.75 0.286 0.500 0.188 0.658 222.740 350.000 7.911 6 - 820000 164000.00 32.268 7.628 39.896 6.89 0.143 0.714 0.208 0.935 292.748 350.000 8.849 6 - 830000 166000.00 37.891 2.784 40.675 4.73 0.286 0.556 0.222 0.647 343.771 350.000 7.412 6 - 840000 168000.00 35.355 6.180 41.535 4.85 0.286 0.636 0.322 0.496 320.757 350.000 7.266 6 - 850000 170000.00 33.901 8.922 42.823 4.38 0.214 0.500 0.250 0.359 307.567 350.000 7.939 6 - 860000 172000.00 37.449 5.865 43.315 5.72 0.071 0.800 0.309 0.653 339.760 350.000 8.956 6 - 870000 174000.00 32.909 0.183 33.091 6.13 0.143 0.714 0.169 0.573 298.563 350.000 9.387 6 - 880000 176000.00 32.619 2.304 34.922 4.51 0.286 0.600 0.414 0.705 295.933 350.000 6.643 6 - 890000 178000.00 32.156 -4.681 27.475 4.37 0.286 0.429 0.377 0.451 291.737 350.000 7.777 6 - 900000 180000.00 38.732 -0.189 38.543 7.14 0.286 0.600 0.295 0.431 351.396 350.000 7.154 6 - 910000 182000.00 40.482 -10.653 29.829 5.92 0.214 0.700 0.309 0.399 367.272 340.000 7.756 6 - 920000 184000.00 33.140 -3.558 29.583 7.28 0.143 0.500 0.170 0.429 300.668 340.000 10.293 6 - 930000 186000.00 29.128 2.266 31.394 6.11 0.000 1.000 0.212 0.526 264.264 340.000 8.567 6 - 940000 188000.00 31.512 -9.181 22.331 3.06 0.214 0.700 0.455 0.546 285.892 340.000 6.881 6 - 950000 190000.00 42.487 -13.099 29.388 5.98 0.143 0.600 0.191 0.537 385.464 340.000 7.769 6 - 960000 192000.00 30.616 4.221 34.838 7.74 0.143 0.600 0.209 1.127 277.765 340.000 9.388 6 - 970000 194000.00 39.992 5.684 45.676 5.30 0.071 0.750 0.205 1.126 362.826 340.000 9.363 6 - 980000 196000.00 31.514 -10.194 21.320 3.68 0.214 0.727 0.269 0.776 285.915 340.000 6.973 6 - 990000 198000.00 36.584 -12.647 23.938 4.17 0.286 0.733 0.282 0.285 331.913 340.000 6.459 6 - 1000000 200000.00 32.957 -9.894 23.063 3.17 0.214 0.700 0.300 0.731 299.000 340.000 7.093 6