X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2F1L2Y_REMD_GB007.stat;fp=examples%2Funres%2Fnew%2FREMD%2FNose-Hoover%2Fff_gab%2F1L2Y_REMD_GB007.stat;h=0000000000000000000000000000000000000000;hb=fe9e3a2f1191191edd529c64aba73f2b98723a47;hp=3a7f7ccd679e717f5b5eae2c9777e4539a34c420;hpb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;p=unres.git diff --git a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB007.stat b/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB007.stat deleted file mode 100644 index 3a7f7cc..0000000 --- a/examples/unres/new/REMD/Nose-Hoover/ff_gab/1L2Y_REMD_GB007.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 39.801 24.717 64.518 0.000000 12.87 0.000 NaN NaN 0.706 361.091 320.000 15.552 7 - 10000 1000.00 34.942 -15.567 19.375 22.320877 6.86 0.143 0.714 0.351 0.572 317.012 320.000 8.528 7 - 20000 2000.00 27.647 -42.186 -14.539 62.797913 5.80 0.071 0.923 0.371 0.606 250.823 320.000 6.758 7 - 30000 3000.00 39.272 -27.068 12.204 97.719358 6.78 0.214 0.400 0.173 0.855 356.298 320.000 10.338 7 - 40000 4000.00 32.705 -25.722 6.983 104.955934 5.31 0.286 0.600 0.391 0.791 296.719 320.000 7.082 7 - 50000 5000.00 39.626 -29.083 10.543 125.113264 4.44 0.143 0.667 0.227 0.984 359.504 320.000 7.472 7 - 60000 6000.00 32.248 -27.282 4.966 150.203487 5.41 0.214 0.571 0.286 0.932 292.570 320.000 7.321 7 - 70000 7000.00 38.743 -26.502 12.241 169.212964 4.39 0.143 0.667 0.250 1.165 351.494 320.000 7.827 7 - 80000 8000.00 44.752 -17.140 27.613 201.022659 6.45 0.143 0.600 0.236 0.657 406.016 320.000 8.552 7 - 90000 9000.00 31.367 -25.436 5.930 210.611425 4.94 0.214 0.727 0.298 0.411 284.575 320.000 8.013 7 - 100000 10000.00 30.619 -25.298 5.320 224.913094 5.07 0.071 0.800 0.209 1.026 277.789 320.000 8.173 7 - 110000 11000.00 33.255 -22.360 10.895 228.235285 4.39 0.143 0.667 0.250 0.671 301.705 320.000 7.518 7 - 120000 12000.00 38.551 -25.632 12.919 249.470882 4.06 0.214 0.571 0.338 0.403 349.755 320.000 7.807 7 - 130000 13000.00 39.699 -30.037 9.662 271.404263 4.77 0.214 0.727 0.351 0.813 360.170 320.000 7.111 7 - 140000 14000.00 45.940 -27.323 18.617 287.739740 4.66 0.286 0.429 0.377 0.747 416.791 320.000 7.533 7 - 150000 15000.00 35.031 -21.697 13.334 313.462667 4.40 0.143 0.750 0.301 1.042 317.820 320.000 7.677 7 - 160000 16000.00 27.421 -30.217 -2.796 327.654205 5.53 0.071 0.875 0.415 0.424 248.774 320.000 6.874 7 - 170000 17000.00 33.319 -28.461 4.858 341.429278 5.24 0.286 0.333 0.205 0.437 302.284 320.000 8.378 7 - 180000 18000.00 37.753 -26.579 11.174 358.201928 4.43 0.214 0.571 0.195 0.613 342.513 320.000 7.360 7 - 190000 19000.00 30.950 -23.722 7.228 376.451662 5.05 0.143 0.714 0.234 0.430 280.793 320.000 7.306 7 - 200000 20000.00 40.126 -37.713 2.413 393.546078 4.30 0.143 0.750 0.290 0.511 364.042 320.000 7.284 7 - 210000 21000.00 34.922 -26.549 8.373 383.155129 3.34 0.286 0.500 0.392 0.750 316.827 310.000 8.089 7 - 220000 22000.00 34.159 -14.477 19.682 398.459161 4.11 0.286 0.429 0.240 1.037 309.907 310.000 7.806 7 - 230000 23000.00 30.764 -31.990 -1.226 403.089281 4.93 0.286 0.692 0.350 1.148 279.110 310.000 6.690 7 - 240000 24000.00 38.376 -30.049 8.327 410.263871 5.68 0.357 0.583 0.303 0.468 348.165 310.000 6.977 7 - 250000 25000.00 31.292 -37.878 -6.586 436.205613 5.12 0.286 0.714 0.406 0.622 283.898 310.000 6.837 7 - 260000 26000.00 31.956 -34.000 -2.044 447.155849 3.74 0.357 0.545 0.207 1.138 289.923 310.000 7.639 7 - 270000 27000.00 36.299 -35.029 1.270 455.371124 5.71 0.143 0.833 0.345 0.865 329.321 310.000 6.906 7 - 280000 28000.00 30.965 -39.598 -8.633 464.652766 5.54 0.214 0.727 0.343 0.445 280.929 310.000 7.099 7 - 290000 29000.00 36.077 -29.979 6.097 480.802657 4.96 0.214 0.727 0.318 0.805 327.305 310.000 6.398 7 - 300000 30000.00 34.642 -43.852 -9.210 494.790068 6.06 0.429 0.400 0.282 1.021 314.292 310.000 6.857 7 - 310000 31000.00 28.141 -44.507 -16.366 491.452447 4.96 0.214 0.727 0.306 0.683 255.306 300.000 6.998 7 - 320000 32000.00 28.591 -37.132 -8.542 519.531127 5.74 0.214 0.769 0.339 0.433 259.391 300.000 8.243 7 - 330000 33000.00 28.341 -44.710 -16.369 530.264481 4.28 0.214 0.750 0.311 1.449 257.122 300.000 6.878 7 - 340000 34000.00 31.809 -33.806 -1.997 530.261807 4.60 0.214 0.700 0.232 1.399 288.589 300.000 7.602 7 - 350000 35000.00 37.910 -38.722 -0.813 543.886845 4.88 0.429 0.538 0.311 0.680 343.936 300.000 6.953 7 - 360000 36000.00 35.620 -36.830 -1.210 551.506825 4.56 0.214 0.700 0.336 0.716 323.159 300.000 7.789 7 - 370000 37000.00 28.977 -29.128 -0.151 569.166435 6.96 0.286 0.636 0.248 0.826 262.895 300.000 7.119 7 - 380000 38000.00 34.469 -36.541 -2.072 571.681932 6.63 0.143 0.750 0.244 0.649 312.717 300.000 8.016 7 - 390000 39000.00 32.042 -36.699 -4.656 589.415593 6.08 0.286 0.600 0.191 0.676 290.703 300.000 7.945 7 - 400000 40000.00 28.015 -32.078 -4.063 592.067626 6.78 0.071 0.923 0.311 0.633 254.170 300.000 7.420 7 - 410000 41000.00 32.115 -24.200 7.915 658.895630 5.24 0.286 0.500 0.409 0.724 291.367 320.000 6.910 7 - 420000 42000.00 31.771 -26.344 5.427 699.322441 4.48 0.214 0.625 0.239 0.698 288.245 320.000 7.129 7 - 430000 43000.00 36.119 -30.154 5.965 704.919795 3.57 0.143 0.846 0.402 1.099 327.694 320.000 7.034 7 - 440000 44000.00 37.792 -38.026 -0.233 727.012533 4.08 0.214 0.800 0.445 1.181 342.872 320.000 6.846 7 - 450000 45000.00 41.036 -22.985 18.051 737.720537 5.57 0.286 0.733 0.424 1.533 372.301 320.000 6.844 7 - 460000 46000.00 40.298 -21.180 19.118 742.025477 5.12 0.143 0.750 0.278 0.856 365.600 320.000 6.994 7 - 470000 47000.00 31.389 -12.133 19.256 770.420939 4.59 0.000 1.000 0.327 0.657 284.776 320.000 7.956 7 - 480000 48000.00 33.656 -17.578 16.078 802.023160 6.74 0.214 0.500 0.303 0.869 305.347 320.000 7.470 7 - 490000 49000.00 32.193 -30.359 1.834 825.414447 6.35 0.214 0.625 0.386 0.546 292.069 320.000 7.421 7 - 500000 50000.00 40.913 -26.062 14.851 838.798358 6.56 0.214 0.750 0.288 0.488 371.180 320.000 7.268 7 - 510000 51000.00 28.565 -27.351 1.215 824.992460 3.54 0.357 0.583 0.273 0.480 259.160 310.000 7.503 7 - 520000 52000.00 23.859 -34.472 -10.613 839.813479 5.40 0.214 0.571 0.195 0.765 216.462 310.000 7.929 7 - 530000 53000.00 33.912 -32.941 0.970 857.299033 4.98 0.357 0.583 0.398 0.607 307.663 310.000 6.820 7 - 540000 54000.00 45.131 -36.502 8.629 871.679053 5.29 0.214 0.571 0.162 0.887 409.451 310.000 7.915 7 - 550000 55000.00 36.568 -27.178 9.390 883.945542 7.05 0.286 0.333 0.144 0.555 331.766 310.000 9.519 7 - 560000 56000.00 31.979 -37.471 -5.492 893.820390 6.66 0.214 0.727 0.223 0.726 290.131 310.000 7.430 7 - 570000 57000.00 43.610 -24.792 18.818 902.969710 7.49 0.143 0.500 0.136 0.626 395.653 310.000 10.598 7 - 580000 58000.00 31.512 -33.072 -1.560 908.559872 2.77 0.429 0.500 0.295 0.737 285.890 310.000 6.749 7 - 590000 59000.00 36.725 -30.189 6.536 915.175044 3.35 0.357 0.286 0.169 1.291 333.188 310.000 8.257 7 - 600000 60000.00 22.583 -30.813 -8.230 953.244368 7.25 0.214 0.727 0.211 0.778 204.881 310.000 6.939 7 - 610000 61000.00 31.502 -45.899 -14.397 931.250609 6.62 0.286 0.692 0.206 0.856 285.803 300.000 7.333 7 - 620000 62000.00 36.481 -31.605 4.876 951.812181 7.09 0.214 0.700 0.250 0.683 330.973 300.000 8.430 7 - 630000 63000.00 31.649 -35.569 -3.920 972.909768 5.58 0.357 0.583 0.265 0.580 287.133 300.000 6.827 7 - 640000 64000.00 30.586 -29.354 1.232 990.947559 5.20 0.214 0.625 0.256 1.347 277.488 300.000 7.541 7 - 650000 65000.00 33.804 -42.629 -8.825 1006.261359 6.15 0.214 0.750 0.288 0.431 306.683 300.000 7.324 7 - 660000 66000.00 35.845 -37.552 -1.707 1023.814961 4.43 0.143 0.778 0.333 1.036 325.202 300.000 7.621 7 - 670000 67000.00 38.930 -29.652 9.278 1057.667235 5.60 0.071 0.917 0.341 0.890 353.197 300.000 6.823 7 - 680000 68000.00 26.652 -40.056 -13.404 1091.591863 6.14 0.286 0.636 0.322 0.665 241.803 300.000 6.815 7 - 690000 69000.00 33.195 -41.706 -8.511 1103.461296 5.32 0.143 0.750 0.273 1.039 301.161 300.000 7.069 7 - 700000 70000.00 34.088 -40.737 -6.649 1119.511534 3.92 0.214 0.727 0.219 1.166 309.268 300.000 7.184 7 - 710000 71000.00 28.337 -34.986 -6.649 1079.111471 4.90 0.357 0.643 0.299 0.567 257.089 290.000 7.072 7 - 720000 72000.00 31.948 -40.611 -8.663 1094.207353 4.96 0.214 0.750 0.292 0.261 289.848 290.000 7.009 7 - 730000 73000.00 28.978 -36.662 -7.684 1105.198753 5.48 0.143 0.875 0.330 0.446 262.903 290.000 6.470 7 - 740000 74000.00 37.130 -40.011 -2.882 1120.984600 4.39 0.286 0.714 0.295 0.752 336.861 290.000 6.984 7 - 750000 75000.00 38.584 -40.059 -1.475 1141.283707 4.41 0.286 0.600 0.318 0.947 350.054 290.000 7.329 7 - 760000 76000.00 31.952 -37.207 -5.255 1154.066702 5.42 0.429 0.538 0.315 0.432 289.888 290.000 7.027 7 - 770000 77000.00 34.823 -40.520 -5.697 1177.613120 5.12 0.286 0.636 0.401 0.475 315.936 290.000 7.055 7 - 780000 78000.00 32.316 -37.983 -5.667 1199.411999 6.54 0.214 0.700 0.264 1.123 293.184 290.000 7.219 7 - 790000 79000.00 34.887 -30.615 4.272 1234.806323 6.65 0.214 0.800 0.352 1.142 316.512 290.000 6.888 7 - 800000 80000.00 33.239 -40.951 -7.712 1246.944600 4.71 0.357 0.545 0.277 0.895 301.561 290.000 6.844 7 - 810000 81000.00 34.649 -37.213 -2.564 1237.442917 4.80 0.429 0.600 0.273 0.597 314.351 280.000 6.914 7 - 820000 82000.00 29.978 -40.714 -10.735 1255.860241 4.89 0.286 0.636 0.269 0.810 271.980 280.000 6.919 7 - 830000 83000.00 34.380 -43.602 -9.222 1271.974944 4.87 0.286 0.778 0.280 0.853 311.911 280.000 7.068 7 - 840000 84000.00 32.356 -46.989 -14.633 1281.092132 4.87 0.214 0.786 0.308 0.547 293.547 280.000 6.478 7 - 850000 85000.00 33.060 -54.180 -21.120 1302.748925 4.88 0.286 0.750 0.295 1.654 299.939 280.000 6.509 7 - 860000 86000.00 33.346 -38.854 -5.508 1316.747725 4.53 0.143 0.778 0.212 0.953 302.534 280.000 7.066 7 - 870000 87000.00 37.076 -46.528 -9.452 1330.193718 4.70 0.214 0.750 0.307 0.385 336.371 280.000 6.813 7 - 880000 88000.00 26.750 -54.944 -28.194 1351.847992 5.51 0.286 0.667 0.345 0.476 242.691 280.000 6.820 7 - 890000 89000.00 29.785 -48.689 -18.904 1370.865603 5.48 0.357 0.667 0.276 0.535 270.225 280.000 6.880 7 - 900000 90000.00 31.118 -58.279 -27.161 1372.322900 5.92 0.214 0.824 0.273 0.493 282.316 280.000 6.635 7 - 910000 91000.00 30.657 -51.198 -20.541 1328.559447 6.06 0.214 0.812 0.355 0.483 278.136 270.000 6.720 7 - 920000 92000.00 33.605 -44.080 -10.476 1345.398457 5.56 0.143 0.867 0.327 0.507 304.878 270.000 6.934 7 - 930000 93000.00 33.076 -50.538 -17.461 1354.321229 6.07 0.143 0.875 0.338 0.930 300.085 270.000 6.743 7 - 940000 94000.00 33.555 -47.593 -14.039 1363.421242 5.91 0.357 0.667 0.309 0.622 304.426 270.000 6.809 7 - 950000 95000.00 35.631 -49.922 -14.291 1373.684125 5.73 0.214 0.833 0.253 0.596 323.259 270.000 6.731 7 - 960000 96000.00 29.352 -46.955 -17.603 1392.478627 5.84 0.214 0.769 0.336 0.503 266.300 270.000 6.772 7 - 970000 97000.00 29.850 -49.336 -19.487 1402.960849 5.75 0.143 0.833 0.345 0.611 270.811 270.000 6.720 7 - 980000 98000.00 33.546 -50.276 -16.730 1418.131871 6.10 0.143 0.833 0.239 0.777 304.350 270.000 6.609 7 - 990000 99000.00 31.351 -56.776 -25.425 1428.340457 6.08 0.143 0.846 0.336 1.008 284.429 270.000 6.973 7 - 1000000 100000.00 28.951 -57.179 -28.228 1436.862862 6.05 0.214 0.842 0.378 1.020 262.662 270.000 6.661 7