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_GB004.stat;fp=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2F1L2Y_REMD_GB004.stat;h=0000000000000000000000000000000000000000;hp=9269d9d230748245e4f02e5db8d18a2aa32fcb1c;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD_GB004.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD_GB004.stat deleted file mode 100644 index 9269d9d..0000000 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_1l2y/1L2Y_REMD_GB004.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 26.956 63.052 90.008 0.00 1.000 0.000 0.308 1.972 244.559 290.000 7.001 4 - 10000 2000.00 31.637 -37.050 -5.413 2.56 0.286 0.750 0.261 0.705 287.028 290.000 6.614 4 - 20000 4000.00 29.926 -35.440 -5.514 2.67 0.357 0.667 0.312 0.371 271.507 290.000 6.677 4 - 30000 6000.00 37.486 -33.031 4.455 4.21 0.214 0.700 0.227 0.380 340.096 290.000 7.448 4 - 40000 8000.00 32.927 -22.604 10.323 4.63 0.357 0.545 0.223 0.428 298.729 290.000 8.112 4 - 50000 10000.00 34.421 -33.719 0.703 3.17 0.357 0.643 0.250 0.536 312.286 290.000 7.116 4 - 60000 12000.00 25.323 -31.279 -5.956 3.10 0.143 0.714 0.305 0.419 229.743 290.000 6.949 4 - 70000 14000.00 31.245 -28.111 3.135 3.06 0.286 0.692 0.395 0.315 283.475 290.000 6.631 4 - 80000 16000.00 29.049 -26.792 2.257 3.21 0.143 0.867 0.300 1.163 263.551 290.000 6.556 4 - 90000 18000.00 30.186 -25.609 4.577 2.84 0.357 0.643 0.247 0.427 273.867 290.000 7.093 4 - 100000 20000.00 30.521 -25.968 4.554 5.02 0.286 0.429 0.162 0.417 276.904 290.000 8.551 4 - 110000 22000.00 36.044 -28.330 7.714 2.79 0.571 0.429 0.240 0.916 327.013 290.000 6.861 4 - 120000 24000.00 31.498 -22.962 8.536 3.77 0.286 0.500 0.148 0.566 285.764 290.000 7.945 4 - 130000 26000.00 33.526 -32.622 0.904 2.71 0.357 0.500 0.173 0.528 304.163 290.000 7.312 4 - 140000 28000.00 26.928 -20.013 6.915 6.66 0.214 0.786 0.224 0.588 244.303 290.000 8.236 4 - 150000 30000.00 31.309 -33.997 -2.688 2.97 0.357 0.583 0.311 0.598 284.051 290.000 6.618 4 - 160000 32000.00 23.039 -22.394 0.645 3.09 0.429 0.333 0.197 0.366 209.018 290.000 7.533 4 - 170000 34000.00 24.101 -36.157 -12.055 2.42 0.429 0.538 0.175 0.626 218.660 290.000 7.054 4 - 180000 36000.00 38.237 -32.291 5.945 3.94 0.429 0.538 0.199 0.573 346.905 290.000 7.263 4 - 190000 38000.00 29.846 -26.073 3.773 2.83 0.214 0.667 0.348 0.656 270.774 290.000 6.737 4 - 200000 40000.00 31.737 -36.715 -4.977 2.77 0.500 0.533 0.352 0.376 287.936 290.000 6.777 4 - 210000 42000.00 29.070 -43.594 -14.524 2.76 0.286 0.600 0.291 0.198 263.743 280.000 7.039 4 - 220000 44000.00 28.436 -33.413 -4.977 2.33 0.429 0.500 0.223 0.581 257.988 280.000 6.947 4 - 230000 46000.00 22.544 -38.511 -15.967 3.47 0.214 0.667 0.197 0.557 204.528 280.000 7.405 4 - 240000 48000.00 25.191 -38.953 -13.762 3.23 0.500 0.562 0.315 0.427 228.547 280.000 6.797 4 - 250000 50000.00 23.901 -34.554 -10.653 3.06 0.357 0.615 0.206 1.307 216.845 280.000 7.245 4 - 260000 52000.00 23.389 -33.320 -9.930 2.55 0.500 0.500 0.286 0.693 212.201 280.000 6.567 4 - 270000 54000.00 26.879 -39.317 -12.438 2.80 0.500 0.588 0.337 0.373 243.860 280.000 6.736 4 - 280000 56000.00 25.502 -33.929 -8.428 2.91 0.357 0.583 0.284 0.446 231.365 280.000 6.971 4 - 290000 58000.00 30.478 -35.388 -4.910 3.05 0.429 0.500 0.174 0.802 276.510 280.000 7.491 4 - 300000 60000.00 36.505 -40.405 -3.900 2.74 0.500 0.533 0.200 0.254 331.193 280.000 7.106 4 - 310000 62000.00 25.098 -44.949 -19.851 2.53 0.429 0.647 0.299 0.476 227.706 270.000 6.969 4 - 320000 64000.00 29.190 -37.317 -8.127 2.76 0.286 0.636 0.264 0.915 264.829 270.000 7.149 4 - 330000 66000.00 28.751 -37.877 -9.126 4.72 0.143 0.667 0.174 0.585 260.844 270.000 8.579 4 - 340000 68000.00 31.493 -38.438 -6.945 3.86 0.357 0.444 0.157 0.396 285.720 270.000 7.624 4 - 350000 70000.00 29.219 -41.264 -12.045 3.15 0.429 0.455 0.227 0.854 265.087 270.000 7.372 4 - 360000 72000.00 23.040 -35.183 -12.143 2.82 0.429 0.538 0.206 0.203 209.028 270.000 6.923 4 - 370000 74000.00 31.701 -40.711 -9.010 2.73 0.357 0.615 0.294 0.258 287.611 270.000 6.774 4 - 380000 76000.00 30.360 -39.980 -9.620 3.13 0.357 0.667 0.264 0.440 275.437 270.000 6.661 4 - 390000 78000.00 28.226 -41.954 -13.728 2.90 0.214 0.786 0.334 0.404 256.085 270.000 7.013 4 - 400000 80000.00 31.820 -34.018 -2.198 2.73 0.357 0.706 0.348 1.474 288.683 270.000 6.734 4 - 410000 82000.00 28.758 -41.377 -12.619 2.84 0.571 0.467 0.188 0.620 260.908 270.000 6.902 4 - 420000 84000.00 24.879 -37.609 -12.730 2.95 0.500 0.500 0.172 0.715 225.718 270.000 7.070 4 - 430000 86000.00 31.567 -41.916 -10.349 2.89 0.214 0.700 0.264 0.958 286.396 270.000 7.130 4 - 440000 88000.00 23.608 -44.167 -20.560 2.94 0.500 0.417 0.227 0.515 214.180 270.000 7.000 4 - 450000 90000.00 26.299 -43.280 -16.981 2.97 0.429 0.571 0.221 0.193 238.602 270.000 6.766 4 - 460000 92000.00 24.495 -48.824 -24.329 2.72 0.286 0.714 0.315 0.307 222.233 270.000 6.479 4 - 470000 94000.00 25.637 -38.380 -12.743 2.90 0.214 0.727 0.343 0.481 232.592 270.000 6.559 4 - 480000 96000.00 26.583 -37.234 -10.651 3.02 0.357 0.688 0.341 0.590 241.178 270.000 6.688 4 - 490000 98000.00 33.431 -43.844 -10.413 2.92 0.357 0.615 0.266 0.409 303.307 270.000 6.926 4 - 500000 100000.00 24.337 -40.668 -16.331 3.20 0.357 0.688 0.284 0.229 220.796 270.000 6.759 4 - 510000 102000.00 25.229 -43.051 -17.823 2.67 0.357 0.583 0.254 0.577 228.887 260.000 6.781 4 - 520000 104000.00 28.913 -48.910 -19.996 2.84 0.429 0.500 0.193 0.980 262.316 260.000 7.035 4 - 530000 106000.00 22.988 -46.237 -23.250 2.57 0.429 0.571 0.260 0.641 208.556 260.000 6.663 4 - 540000 108000.00 23.600 -41.566 -17.967 5.09 0.286 0.692 0.196 0.149 214.108 260.000 7.700 4 - 550000 110000.00 34.162 -43.426 -9.264 2.73 0.357 0.667 0.182 0.559 309.932 260.000 6.584 4 - 560000 112000.00 25.770 -53.797 -28.027 2.64 0.357 0.643 0.263 0.105 233.798 260.000 6.864 4 - 570000 114000.00 26.364 -47.849 -21.485 2.68 0.357 0.667 0.203 0.368 239.185 260.000 6.701 4 - 580000 116000.00 28.673 -48.230 -19.558 2.66 0.357 0.643 0.214 0.930 260.134 260.000 6.453 4 - 590000 118000.00 26.353 -48.599 -22.245 2.98 0.357 0.583 0.250 0.558 239.091 260.000 6.821 4 - 600000 120000.00 24.109 -48.725 -24.616 2.64 0.286 0.667 0.273 0.465 218.729 260.000 6.513 4 - 610000 122000.00 29.339 -39.475 -10.136 2.82 0.357 0.615 0.280 0.531 266.181 270.000 6.456 4 - 620000 124000.00 32.256 -43.610 -11.354 2.70 0.429 0.455 0.165 0.727 292.643 270.000 7.202 4 - 630000 126000.00 24.877 -31.612 -6.736 2.81 0.357 0.706 0.334 1.001 225.693 270.000 6.490 4 - 640000 128000.00 22.994 -43.090 -20.096 2.78 0.429 0.571 0.221 0.900 208.612 270.000 6.702 4 - 650000 130000.00 31.927 -42.371 -10.444 3.01 0.429 0.625 0.276 0.690 289.660 270.000 6.662 4 - 660000 132000.00 25.329 -39.933 -14.604 2.81 0.214 0.700 0.241 0.190 229.801 270.000 6.758 4 - 670000 134000.00 28.187 -39.642 -11.455 2.66 0.429 0.538 0.259 0.167 255.723 270.000 6.910 4 - 680000 136000.00 24.544 -39.485 -14.941 2.88 0.286 0.667 0.163 0.735 222.677 270.000 7.290 4 - 690000 138000.00 24.592 -46.019 -21.428 2.85 0.286 0.692 0.217 0.525 223.107 270.000 6.760 4 - 700000 140000.00 27.631 -47.928 -20.297 2.62 0.500 0.588 0.267 0.307 250.684 270.000 6.893 4 - 710000 142000.00 27.586 -54.122 -26.536 2.81 0.357 0.583 0.220 0.175 250.278 260.000 7.058 4 - 720000 144000.00 23.775 -54.125 -30.350 2.66 0.500 0.632 0.335 0.332 215.700 260.000 6.441 4 - 730000 146000.00 29.130 -47.926 -18.796 2.60 0.357 0.667 0.300 0.761 264.283 260.000 6.749 4 - 740000 148000.00 19.360 -53.429 -34.069 3.43 0.357 0.737 0.366 0.469 175.647 260.000 6.203 4 - 750000 150000.00 23.742 -45.377 -21.635 2.73 0.214 0.812 0.381 0.352 215.397 260.000 6.674 4 - 760000 152000.00 34.502 -47.782 -13.280 2.63 0.429 0.600 0.221 0.316 313.021 260.000 6.909 4 - 770000 154000.00 27.992 -49.997 -22.005 2.99 0.357 0.375 0.193 0.248 253.959 260.000 7.217 4 - 780000 156000.00 25.471 -43.042 -17.571 3.10 0.286 0.733 0.355 0.470 231.086 260.000 6.609 4 - 790000 158000.00 30.361 -47.111 -16.750 2.28 0.500 0.462 0.241 1.174 275.449 260.000 6.776 4 - 800000 160000.00 25.565 -49.942 -24.377 3.14 0.357 0.688 0.273 0.722 231.940 260.000 6.333 4 - 810000 162000.00 28.224 -46.575 -18.351 2.91 0.357 0.583 0.242 0.154 256.066 260.000 6.821 4 - 820000 164000.00 25.590 -44.663 -19.073 2.98 0.357 0.706 0.289 0.571 232.165 260.000 6.614 4 - 830000 166000.00 27.870 -55.502 -27.632 2.68 0.500 0.682 0.310 0.107 252.854 260.000 6.321 4 - 840000 168000.00 26.575 -52.715 -26.139 2.80 0.286 0.692 0.346 0.335 241.106 260.000 6.622 4 - 850000 170000.00 21.183 -44.868 -23.685 2.91 0.357 0.643 0.240 0.471 192.179 260.000 6.996 4 - 860000 172000.00 27.631 -50.066 -22.435 2.86 0.429 0.455 0.194 0.464 250.684 260.000 7.140 4 - 870000 174000.00 32.461 -42.206 -9.745 2.85 0.429 0.538 0.238 0.530 294.506 260.000 6.899 4 - 880000 176000.00 26.830 -48.254 -21.423 2.71 0.357 0.500 0.277 0.629 243.417 260.000 6.899 4 - 890000 178000.00 26.520 -46.350 -19.830 3.65 0.286 0.636 0.211 0.426 240.599 260.000 6.988 4 - 900000 180000.00 31.245 -45.676 -14.431 2.51 0.429 0.538 0.259 0.527 283.470 260.000 6.721 4 - 910000 182000.00 23.875 -41.894 -18.020 3.04 0.357 0.667 0.321 0.536 216.602 250.000 6.618 4 - 920000 184000.00 18.814 -47.178 -28.363 3.01 0.286 0.667 0.212 0.377 170.694 250.000 6.783 4 - 930000 186000.00 20.047 -65.479 -45.433 2.60 0.429 0.600 0.348 0.498 181.874 250.000 6.317 4 - 940000 188000.00 24.857 -44.938 -20.081 2.77 0.357 0.667 0.245 0.440 225.512 250.000 6.927 4 - 950000 190000.00 28.759 -50.931 -22.172 2.71 0.429 0.600 0.258 0.561 260.915 250.000 6.444 4 - 960000 192000.00 20.234 -50.124 -29.890 3.24 0.357 0.706 0.286 0.332 183.574 250.000 6.338 4 - 970000 194000.00 25.783 -54.947 -29.164 2.65 0.571 0.467 0.227 0.390 233.921 250.000 6.871 4 - 980000 196000.00 27.489 -58.142 -30.653 2.94 0.357 0.643 0.315 0.747 249.393 250.000 6.272 4 - 990000 198000.00 29.960 -55.366 -25.407 2.79 0.357 0.706 0.364 0.589 271.809 250.000 6.378 4 - 1000000 200000.00 30.996 -45.066 -14.070 3.14 0.286 0.636 0.244 0.540 281.212 250.000 7.260 4