X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FREMD%2FNose-Hoover%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB010.stat;fp=examples%2Funres%2FREMD%2FNose-Hoover%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB010.stat;h=40a0e70b40db14c162f2753983a476c5b7609bfb;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/Nose-Hoover/ff_1l2y/outputs/1L2Y_REMD_GB010.stat b/examples/unres/REMD/Nose-Hoover/ff_1l2y/outputs/1L2Y_REMD_GB010.stat new file mode 100644 index 0000000..40a0e70 --- /dev/null +++ b/examples/unres/REMD/Nose-Hoover/ff_1l2y/outputs/1L2Y_REMD_GB010.stat @@ -0,0 +1,101 @@ + 0 0.00 40.911 113.442 154.352 0.000000 12.87 0.000 NaN NaN 4.850 371.162 350.000 15.552 10 + 10000 1000.00 31.604 7.257 38.861 -0.901371 8.51 0.071 0.667 0.182 0.106 286.729 350.000 10.506 10 + 20000 2000.00 41.914 -0.697 41.217 -0.968730 6.11 0.071 0.667 0.212 0.288 380.270 350.000 8.760 10 + 30000 3000.00 40.159 -6.191 33.968 -0.911485 4.87 0.143 0.750 0.273 0.576 364.344 350.000 7.705 10 + 40000 4000.00 40.359 -3.454 36.905 -0.938110 6.69 0.071 0.800 0.291 0.190 366.154 350.000 7.388 10 + 50000 5000.00 40.386 -13.208 27.178 -0.855233 3.22 0.143 0.800 0.291 0.343 366.403 350.000 7.421 10 + 60000 6000.00 43.711 0.473 44.184 -0.819419 3.58 0.357 0.583 0.277 0.536 396.566 350.000 6.907 10 + 70000 7000.00 34.776 -2.526 32.250 -0.771133 8.41 0.214 0.667 0.212 0.170 315.509 350.000 10.097 10 + 80000 8000.00 36.128 9.013 45.140 -0.823108 8.41 0.214 0.571 0.182 0.200 327.768 350.000 10.300 10 + 90000 9000.00 33.297 -6.948 26.349 -0.460255 4.84 0.071 0.875 0.210 0.108 302.090 350.000 8.352 10 + 100000 10000.00 38.975 -2.315 36.660 -0.439244 5.34 0.143 0.600 0.318 0.168 353.602 350.000 8.190 10 + 110000 11000.00 35.342 11.908 47.250 5.362216 5.55 0.143 0.750 0.267 0.523 320.645 360.000 7.301 10 + 120000 12000.00 40.405 -0.915 39.490 5.294898 5.26 0.214 0.667 0.364 0.477 366.574 360.000 6.757 10 + 130000 13000.00 34.477 5.090 39.566 5.057289 5.09 0.286 0.600 0.355 0.407 312.790 360.000 7.744 10 + 140000 14000.00 40.782 1.116 41.898 5.111053 5.29 0.071 0.900 0.423 0.170 369.996 360.000 6.816 10 + 150000 15000.00 44.009 -2.488 41.521 5.181289 4.46 0.214 0.667 0.409 0.128 399.269 360.000 7.387 10 + 160000 16000.00 37.590 0.207 37.797 5.251151 4.23 0.071 0.875 0.199 0.097 341.036 360.000 7.757 10 + 170000 17000.00 37.389 -1.612 35.777 5.137445 7.14 0.143 0.714 0.175 0.235 339.214 360.000 9.537 10 + 180000 18000.00 43.771 0.222 43.993 5.299714 5.66 0.214 0.625 0.273 0.242 397.112 360.000 7.529 10 + 190000 19000.00 36.247 -9.557 26.690 5.334838 4.39 0.143 0.750 0.199 0.060 328.850 360.000 7.962 10 + 200000 20000.00 44.461 -1.783 42.677 5.279264 6.91 0.071 0.833 0.212 0.197 403.370 360.000 7.984 10 + 210000 21000.00 31.637 0.998 32.635 -0.301088 5.56 0.071 0.833 0.197 0.492 287.031 350.000 8.086 10 + 220000 22000.00 34.337 -3.826 30.511 -0.232356 5.52 0.071 0.900 0.423 0.299 311.519 350.000 8.031 10 + 230000 23000.00 34.887 -3.305 31.582 -0.244482 5.01 0.071 0.875 0.369 0.232 316.515 350.000 6.833 10 + 240000 24000.00 41.226 -4.480 36.746 -0.362773 4.79 0.286 0.500 0.284 0.209 374.027 350.000 7.642 10 + 250000 25000.00 42.593 1.816 44.409 0.074203 6.73 0.000 1.000 0.532 0.440 386.422 350.000 7.527 10 + 260000 26000.00 40.154 -6.314 33.840 9.605272 7.20 0.071 0.909 0.326 0.110 364.301 350.000 7.374 10 + 270000 27000.00 39.395 3.350 42.745 9.717350 6.20 0.071 0.909 0.393 0.283 357.416 350.000 6.833 10 + 280000 28000.00 35.316 1.604 36.920 9.534146 4.85 0.071 0.750 0.205 0.217 320.401 350.000 8.185 10 + 290000 29000.00 35.612 -2.824 32.788 10.925427 3.88 0.143 0.750 0.381 0.384 323.090 350.000 7.311 10 + 300000 30000.00 43.982 -4.341 39.641 10.837119 5.63 0.071 0.833 0.311 0.318 399.028 350.000 7.354 10 + 310000 31000.00 36.134 -11.038 25.096 4.396070 4.41 0.214 0.700 0.264 0.579 327.824 340.000 7.522 10 + 320000 32000.00 49.006 -13.276 35.730 4.784543 3.15 0.357 0.667 0.297 0.577 444.605 340.000 6.688 10 + 330000 33000.00 34.066 -7.932 26.133 4.605678 3.68 0.071 0.800 0.209 0.591 309.063 340.000 7.355 10 + 340000 34000.00 32.799 -11.461 21.338 4.606828 5.00 0.071 0.933 0.358 0.213 297.568 340.000 6.686 10 + 350000 35000.00 35.127 -5.774 29.353 10.083070 4.37 0.214 0.786 0.224 0.106 318.690 340.000 7.337 10 + 360000 36000.00 32.568 6.998 39.566 10.056782 7.45 0.214 0.250 0.182 0.118 295.476 340.000 8.532 10 + 370000 37000.00 34.169 3.191 37.360 10.069383 5.42 0.214 0.625 0.278 0.295 310.002 340.000 8.520 10 + 380000 38000.00 40.889 -7.758 33.131 10.088662 4.49 0.214 0.750 0.239 0.193 370.969 340.000 7.278 10 + 390000 39000.00 33.406 -12.961 20.445 10.050773 3.59 0.214 0.700 0.241 0.181 303.078 340.000 7.166 10 + 400000 40000.00 33.076 -4.980 28.096 10.130358 3.23 0.143 0.778 0.379 0.167 300.085 340.000 7.604 10 + 410000 41000.00 33.172 -7.188 25.985 2.491003 7.23 0.357 0.500 0.159 0.215 300.956 330.000 8.413 10 + 420000 42000.00 33.784 -5.503 28.280 2.580807 6.25 0.286 0.667 0.178 0.221 306.503 330.000 8.657 10 + 430000 43000.00 37.806 -10.997 26.809 2.611390 5.23 0.143 0.778 0.157 0.224 342.997 330.000 8.344 10 + 440000 44000.00 39.371 -5.639 33.733 2.690182 4.60 0.286 0.429 0.188 0.223 357.198 330.000 9.019 10 + 450000 45000.00 35.205 0.215 35.419 2.728101 5.49 0.071 0.667 0.182 0.062 319.395 330.000 9.276 10 + 460000 46000.00 31.910 -18.906 13.005 2.956686 4.12 0.286 0.600 0.318 0.283 289.508 330.000 6.828 10 + 470000 47000.00 31.203 -5.261 25.943 3.032974 5.52 0.071 0.833 0.220 0.478 283.094 330.000 7.465 10 + 480000 48000.00 33.722 -9.699 24.023 3.031180 3.58 0.286 0.692 0.343 0.355 305.940 330.000 6.695 10 + 490000 49000.00 38.685 -9.154 29.531 3.190620 5.82 0.286 0.750 0.233 0.212 350.966 330.000 7.183 10 + 500000 50000.00 34.408 -15.279 19.129 2.997188 3.76 0.286 0.600 0.305 0.335 312.170 330.000 6.783 10 + 510000 51000.00 35.286 -16.383 18.903 -4.757368 3.24 0.214 0.625 0.199 0.220 320.131 320.000 7.578 10 + 520000 52000.00 34.589 -15.805 18.783 -4.878938 3.38 0.357 0.583 0.250 0.374 313.808 320.000 6.761 10 + 530000 53000.00 31.470 -17.396 14.074 -4.756236 2.95 0.214 0.750 0.284 0.110 285.513 320.000 7.218 10 + 540000 54000.00 34.692 -15.987 18.705 -4.786272 3.96 0.214 0.727 0.326 0.373 314.743 320.000 6.656 10 + 550000 55000.00 35.910 -28.249 7.661 -4.754992 4.00 0.143 0.818 0.355 0.267 325.797 320.000 6.777 10 + 560000 56000.00 37.106 -14.072 23.034 -4.648414 5.71 0.214 0.727 0.264 0.184 336.644 320.000 6.807 10 + 570000 57000.00 32.323 -15.866 16.457 -4.726263 3.32 0.500 0.588 0.393 0.477 293.252 320.000 6.336 10 + 580000 58000.00 38.221 -16.159 22.062 -4.813750 4.12 0.143 0.800 0.377 0.155 346.759 320.000 7.218 10 + 590000 59000.00 35.161 -8.867 26.294 -4.706137 3.86 0.286 0.333 0.280 0.134 319.001 320.000 6.768 10 + 600000 60000.00 37.110 -15.735 21.374 -4.774312 3.66 0.143 0.667 0.402 0.205 336.680 320.000 7.233 10 + 610000 61000.00 32.205 -17.004 15.201 -11.965724 2.86 0.286 0.600 0.168 0.171 292.177 310.000 7.258 10 + 620000 62000.00 34.539 -15.764 18.776 -11.938419 3.72 0.571 0.429 0.166 0.287 313.359 310.000 8.131 10 + 630000 63000.00 30.027 -9.744 20.283 -11.886072 4.01 0.214 0.700 0.286 0.386 272.420 310.000 7.134 10 + 640000 64000.00 40.630 -23.618 17.013 -11.852739 3.03 0.286 0.733 0.385 0.534 368.618 310.000 6.746 10 + 650000 65000.00 37.354 -22.613 14.741 -11.915145 3.47 0.286 0.636 0.355 0.181 338.894 310.000 6.393 10 + 660000 66000.00 33.479 -24.466 9.012 -11.877130 2.98 0.214 0.700 0.295 0.061 303.735 310.000 6.829 10 + 670000 67000.00 32.988 -28.363 4.625 -11.897664 3.20 0.214 0.750 0.292 0.216 299.288 310.000 6.921 10 + 680000 68000.00 34.908 -13.725 21.183 -11.848272 3.21 0.143 0.750 0.216 0.348 316.703 310.000 7.607 10 + 690000 69000.00 33.355 -19.995 13.360 -11.980419 4.35 0.143 0.750 0.170 0.944 302.613 310.000 7.448 10 + 700000 70000.00 32.315 -5.894 26.421 -11.882581 3.35 0.214 0.625 0.278 0.532 293.180 310.000 7.064 10 + 710000 71000.00 43.164 -8.389 34.776 12.255847 4.55 0.143 0.714 0.292 0.352 391.610 340.000 7.126 10 + 720000 72000.00 32.302 -10.386 21.916 12.332678 3.65 0.286 0.714 0.412 0.238 293.061 340.000 6.656 10 + 730000 73000.00 35.887 -2.935 32.952 12.387126 3.54 0.214 0.727 0.269 0.304 325.581 340.000 7.633 10 + 740000 74000.00 39.589 -1.016 38.573 12.402193 3.65 0.071 0.889 0.217 0.216 359.170 340.000 7.824 10 + 750000 75000.00 36.970 -19.756 17.214 12.334032 3.03 0.214 0.750 0.258 0.384 335.410 340.000 7.310 10 + 760000 76000.00 35.780 -5.829 29.951 12.504656 3.57 0.214 0.750 0.348 0.499 324.614 340.000 7.500 10 + 770000 77000.00 40.772 -9.059 31.713 12.531512 4.20 0.000 1.000 0.236 0.114 369.902 340.000 8.203 10 + 780000 78000.00 32.727 -3.446 29.281 12.571703 4.44 0.214 0.400 0.191 0.139 296.916 340.000 7.696 10 + 790000 79000.00 34.695 -3.016 31.679 12.568848 3.91 0.214 0.700 0.232 0.354 314.768 340.000 8.378 10 + 800000 80000.00 35.228 -4.423 30.805 12.513054 3.22 0.286 0.556 0.263 0.068 319.605 340.000 7.338 10 + 810000 81000.00 35.608 -13.145 22.463 4.813003 2.93 0.286 0.556 0.242 0.157 323.050 330.000 7.363 10 + 820000 82000.00 31.856 -15.608 16.248 4.808861 6.53 0.143 0.750 0.188 0.321 289.017 330.000 8.468 10 + 830000 83000.00 37.058 -16.828 20.230 4.793280 3.88 0.357 0.444 0.263 0.436 336.212 330.000 7.373 10 + 840000 84000.00 40.272 -6.250 34.022 4.911633 4.24 0.357 0.375 0.205 0.192 365.370 330.000 7.796 10 + 850000 85000.00 31.968 -6.104 25.864 4.867439 3.92 0.286 0.636 0.202 0.333 290.027 330.000 7.567 10 + 860000 86000.00 40.628 -8.319 32.309 4.789573 3.70 0.286 0.667 0.265 0.490 368.597 330.000 7.168 10 + 870000 87000.00 37.144 0.409 37.553 4.837652 7.11 0.071 0.750 0.148 0.593 336.991 330.000 8.783 10 + 880000 88000.00 40.936 -16.628 24.308 4.851432 5.13 0.286 0.600 0.227 0.188 371.392 330.000 7.366 10 + 890000 89000.00 32.584 -4.718 27.866 5.405320 4.35 0.071 0.900 0.314 0.420 295.623 330.000 7.001 10 + 900000 90000.00 36.828 -2.471 34.357 5.403097 4.67 0.071 0.857 0.422 0.225 334.126 330.000 7.274 10 + 910000 91000.00 41.398 -9.268 32.130 -1.248380 5.05 0.143 0.818 0.347 0.154 375.582 320.000 6.456 10 + 920000 92000.00 40.013 -8.542 31.471 -1.213716 4.97 0.000 1.000 0.273 0.090 363.016 320.000 7.456 10 + 930000 93000.00 40.596 -16.028 24.568 -1.378769 4.55 0.286 0.636 0.360 0.274 368.305 320.000 6.453 10 + 940000 94000.00 29.676 -21.871 7.805 -1.335223 5.22 0.143 0.833 0.292 0.372 269.239 320.000 6.997 10 + 950000 95000.00 48.662 -20.262 28.400 -1.287637 3.43 0.214 0.727 0.380 0.128 441.486 320.000 6.827 10 + 960000 96000.00 27.257 -17.684 9.573 -1.404718 3.77 0.143 0.778 0.253 0.211 247.293 320.000 7.269 10 + 970000 97000.00 46.220 -29.511 16.709 -1.304820 3.48 0.214 0.786 0.347 0.411 419.329 320.000 6.341 10 + 980000 98000.00 30.753 -14.217 16.537 -0.622435 3.29 0.357 0.583 0.348 0.213 279.010 320.000 7.046 10 + 990000 99000.00 40.314 -22.031 18.283 -0.690243 3.31 0.357 0.545 0.326 0.490 365.752 320.000 6.783 10 + 1000000 100000.00 37.602 -14.544 23.058 -0.539129 3.40 0.286 0.692 0.304 0.250 341.147 320.000 6.763 10