X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FREMD%2FLangevin%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB004.stat;fp=examples%2Funres%2FREMD%2FLangevin%2Fff_1l2y%2Foutputs%2F1L2Y_REMD_GB004.stat;h=8b23fbd540536e1cd466122a8444b94a015ac126;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/Langevin/ff_1l2y/outputs/1L2Y_REMD_GB004.stat b/examples/unres/REMD/Langevin/ff_1l2y/outputs/1L2Y_REMD_GB004.stat new file mode 100644 index 0000000..8b23fbd --- /dev/null +++ b/examples/unres/REMD/Langevin/ff_1l2y/outputs/1L2Y_REMD_GB004.stat @@ -0,0 +1,101 @@ + 0 0.00 27.343 115.434 142.777 12.87 0.000 NaN NaN 4.850 248.070 290.000 15.552 4 + 10000 2000.00 32.493 -16.800 15.693 6.79 0.214 0.625 0.193 0.202 294.795 290.000 9.533 4 + 20000 4000.00 29.199 -32.741 -3.542 5.19 0.143 0.778 0.167 0.479 264.912 290.000 8.517 4 + 30000 6000.00 32.783 -29.270 3.513 5.32 0.214 0.400 0.145 0.255 297.421 290.000 8.896 4 + 40000 8000.00 36.066 -25.827 10.239 5.46 0.286 0.556 0.162 0.657 327.213 290.000 8.659 4 + 50000 10000.00 30.388 -31.754 -1.366 4.79 0.214 0.700 0.177 0.933 275.696 290.000 7.713 4 + 60000 12000.00 29.720 -28.936 0.784 3.20 0.357 0.643 0.253 0.255 269.634 290.000 6.921 4 + 70000 14000.00 36.579 -25.195 11.383 3.38 0.357 0.545 0.236 0.217 331.860 290.000 7.424 4 + 80000 16000.00 27.235 -37.578 -10.343 2.82 0.286 0.636 0.178 0.282 247.088 290.000 7.401 4 + 90000 18000.00 34.555 -40.127 -5.572 2.70 0.429 0.625 0.219 0.629 313.503 290.000 7.176 4 + 100000 20000.00 31.145 -43.416 -12.270 2.72 0.429 0.571 0.263 0.420 282.566 290.000 6.791 4 + 110000 22000.00 27.982 -35.534 -7.552 2.56 0.429 0.571 0.263 0.331 253.869 280.000 6.454 4 + 120000 24000.00 26.709 -41.171 -14.463 2.70 0.357 0.667 0.309 0.263 242.316 280.000 6.565 4 + 130000 26000.00 34.838 -45.414 -10.576 3.11 0.286 0.733 0.339 0.215 316.064 280.000 6.295 4 + 140000 28000.00 31.624 -36.474 -4.850 3.18 0.214 0.750 0.239 0.500 286.913 280.000 7.257 4 + 150000 30000.00 31.724 -43.751 -12.026 3.05 0.357 0.615 0.364 0.490 287.817 280.000 6.574 4 + 160000 32000.00 26.831 -29.035 -2.205 3.25 0.286 0.733 0.258 0.638 243.423 280.000 6.436 4 + 170000 34000.00 28.168 -33.038 -4.871 3.21 0.214 0.769 0.248 0.294 255.553 280.000 6.933 4 + 180000 36000.00 26.134 -45.081 -18.947 3.43 0.286 0.750 0.372 0.174 237.101 280.000 6.235 4 + 190000 38000.00 33.639 -40.163 -6.524 3.26 0.214 0.769 0.357 0.623 305.187 280.000 6.394 4 + 200000 40000.00 22.460 -43.437 -20.976 3.14 0.214 0.786 0.321 0.390 203.773 280.000 6.235 4 + 210000 42000.00 36.211 -40.099 -3.888 2.87 0.286 0.636 0.190 0.438 328.522 270.000 7.337 4 + 220000 44000.00 38.552 -44.822 -6.270 2.76 0.286 0.733 0.321 0.698 349.761 270.000 6.497 4 + 230000 46000.00 29.063 -40.145 -11.083 2.73 0.357 0.667 0.312 0.356 263.671 270.000 7.063 4 + 240000 48000.00 25.985 -39.961 -13.976 3.07 0.143 0.882 0.366 0.247 235.749 270.000 6.358 4 + 250000 50000.00 28.910 -37.141 -8.232 3.02 0.357 0.667 0.330 0.914 262.284 270.000 6.541 4 + 260000 52000.00 22.426 -43.294 -20.868 3.38 0.286 0.750 0.349 1.121 203.459 270.000 6.418 4 + 270000 54000.00 30.279 -39.907 -9.628 2.85 0.214 0.750 0.269 0.420 274.711 270.000 6.459 4 + 280000 56000.00 34.251 -44.409 -10.158 3.07 0.286 0.636 0.256 0.436 310.742 270.000 6.744 4 + 290000 58000.00 33.099 -42.363 -9.264 2.99 0.357 0.643 0.305 0.593 300.289 270.000 6.261 4 + 300000 60000.00 29.586 -50.739 -21.153 2.79 0.357 0.706 0.358 0.237 268.420 270.000 6.153 4 + 310000 62000.00 25.015 -51.684 -26.669 3.16 0.286 0.733 0.312 0.475 226.945 260.000 6.220 4 + 320000 64000.00 32.635 -51.090 -18.455 2.82 0.357 0.688 0.330 0.327 296.078 260.000 6.262 4 + 330000 66000.00 28.811 -56.587 -27.776 3.38 0.357 0.643 0.360 0.344 261.388 260.000 6.301 4 + 340000 68000.00 27.930 -50.008 -22.077 3.31 0.357 0.722 0.374 0.577 253.399 260.000 6.246 4 + 350000 70000.00 30.786 -47.360 -16.574 3.52 0.286 0.692 0.367 0.475 279.304 260.000 6.304 4 + 360000 72000.00 27.814 -51.245 -23.431 2.97 0.214 0.800 0.324 0.703 252.340 260.000 6.407 4 + 370000 74000.00 23.392 -49.823 -26.431 2.73 0.429 0.571 0.312 0.336 212.229 260.000 6.776 4 + 380000 76000.00 31.185 -48.768 -17.583 2.76 0.286 0.667 0.348 0.236 282.926 260.000 6.775 4 + 390000 78000.00 32.751 -50.972 -18.221 3.16 0.286 0.765 0.366 0.673 297.134 260.000 6.333 4 + 400000 80000.00 37.150 -47.919 -10.768 2.89 0.357 0.706 0.334 0.229 337.047 260.000 6.504 4 + 410000 82000.00 21.555 -53.820 -32.264 2.87 0.286 0.636 0.318 0.550 195.562 250.000 6.713 4 + 420000 84000.00 24.328 -55.544 -31.216 3.00 0.429 0.625 0.307 0.458 220.718 250.000 6.467 4 + 430000 86000.00 24.428 -53.438 -29.010 2.81 0.357 0.615 0.220 0.372 221.627 250.000 6.840 4 + 440000 88000.00 28.016 -60.176 -32.160 3.19 0.357 0.688 0.224 0.138 254.175 250.000 6.983 4 + 450000 90000.00 35.014 -57.772 -22.758 3.02 0.429 0.647 0.366 0.643 317.665 250.000 6.141 4 + 460000 92000.00 27.851 -59.551 -31.700 2.70 0.571 0.500 0.241 0.638 252.680 250.000 6.732 4 + 470000 94000.00 27.285 -59.220 -31.934 2.79 0.357 0.643 0.227 0.647 247.545 250.000 6.827 4 + 480000 96000.00 26.761 -58.335 -31.574 3.00 0.429 0.667 0.356 0.336 242.790 250.000 6.173 4 + 490000 98000.00 27.854 -58.773 -30.919 3.02 0.357 0.706 0.318 0.610 252.708 250.000 6.233 4 + 500000 100000.00 26.465 -55.543 -29.079 2.80 0.357 0.688 0.312 0.505 240.101 250.000 6.640 4 + 510000 102000.00 26.232 -53.517 -27.284 2.76 0.357 0.375 0.170 0.349 237.994 250.000 6.725 4 + 520000 104000.00 35.236 -56.334 -21.098 2.96 0.286 0.778 0.348 0.390 319.683 250.000 6.090 4 + 530000 106000.00 28.917 -56.933 -28.016 2.79 0.357 0.688 0.347 0.417 262.350 250.000 6.328 4 + 540000 108000.00 23.444 -55.832 -32.388 2.78 0.286 0.667 0.280 0.346 212.694 250.000 6.628 4 + 550000 110000.00 22.934 -56.340 -33.406 2.72 0.357 0.688 0.304 0.635 208.067 250.000 6.508 4 + 560000 112000.00 31.529 -54.658 -23.128 2.84 0.286 0.692 0.231 0.426 286.051 250.000 6.904 4 + 570000 114000.00 30.545 -55.626 -25.081 3.09 0.500 0.632 0.306 0.604 277.123 250.000 6.592 4 + 580000 116000.00 30.740 -51.582 -20.842 3.11 0.286 0.636 0.219 0.375 278.886 250.000 6.884 4 + 590000 118000.00 20.168 -57.636 -37.468 2.82 0.429 0.500 0.273 0.382 182.978 250.000 6.763 4 + 600000 120000.00 29.271 -55.963 -26.692 2.81 0.571 0.529 0.334 0.421 265.558 250.000 6.467 4 + 610000 122000.00 32.805 -39.628 -6.824 2.60 0.500 0.500 0.214 1.024 297.620 270.000 6.701 4 + 620000 124000.00 33.581 -47.768 -14.187 2.78 0.357 0.643 0.214 0.391 304.664 270.000 7.114 4 + 630000 126000.00 24.397 -41.889 -17.493 3.56 0.357 0.615 0.325 0.234 221.338 270.000 6.610 4 + 640000 128000.00 27.975 -35.490 -7.515 2.57 0.500 0.533 0.309 0.670 253.807 270.000 6.783 4 + 650000 130000.00 27.131 -43.133 -16.002 2.77 0.357 0.688 0.369 0.482 246.151 270.000 6.353 4 + 660000 132000.00 26.903 -45.001 -18.098 2.67 0.571 0.556 0.318 0.497 244.076 270.000 6.424 4 + 670000 134000.00 26.612 -42.093 -15.481 2.25 0.429 0.625 0.276 0.442 241.438 270.000 6.684 4 + 680000 136000.00 28.140 -39.539 -11.399 3.23 0.500 0.500 0.227 0.130 255.304 270.000 7.164 4 + 690000 138000.00 25.588 -48.890 -23.302 2.52 0.286 0.733 0.364 0.904 232.151 270.000 6.377 4 + 700000 140000.00 28.073 -40.373 -12.300 2.75 0.286 0.667 0.239 0.446 254.691 270.000 6.609 4 + 710000 142000.00 26.343 -49.478 -23.135 2.92 0.429 0.600 0.194 0.613 239.001 260.000 7.034 4 + 720000 144000.00 29.351 -49.269 -19.919 2.82 0.429 0.684 0.311 1.385 266.283 260.000 6.390 4 + 730000 146000.00 34.653 -46.807 -12.154 2.98 0.357 0.643 0.224 0.732 314.394 260.000 6.711 4 + 740000 148000.00 29.994 -42.795 -12.801 2.62 0.286 0.692 0.182 0.249 272.121 260.000 6.698 4 + 750000 150000.00 23.419 -45.616 -22.197 2.84 0.357 0.667 0.194 0.624 212.472 260.000 6.989 4 + 760000 152000.00 29.043 -50.900 -21.857 2.22 0.571 0.579 0.222 0.436 263.496 260.000 6.681 4 + 770000 154000.00 33.774 -46.577 -12.803 2.91 0.357 0.500 0.191 0.969 306.415 260.000 7.413 4 + 780000 156000.00 34.209 -41.306 -7.097 2.75 0.286 0.667 0.208 0.289 310.363 260.000 7.232 4 + 790000 158000.00 25.243 -47.131 -21.888 2.59 0.429 0.667 0.285 0.706 229.014 260.000 6.642 4 + 800000 160000.00 31.046 -52.544 -21.497 3.23 0.357 0.688 0.273 0.270 281.668 260.000 6.222 4 + 810000 162000.00 25.233 -51.832 -26.599 2.88 0.214 0.769 0.406 0.513 228.923 260.000 6.594 4 + 820000 164000.00 36.580 -52.426 -15.846 2.77 0.286 0.733 0.264 0.186 331.875 260.000 6.818 4 + 830000 166000.00 33.172 -46.680 -13.508 2.92 0.500 0.533 0.203 0.197 300.953 260.000 7.194 4 + 840000 168000.00 38.831 -44.229 -5.397 2.29 0.357 0.583 0.220 0.224 352.296 260.000 6.782 4 + 850000 170000.00 33.065 -52.239 -19.175 2.74 0.214 0.667 0.172 0.798 299.982 260.000 7.292 4 + 860000 172000.00 22.461 -43.386 -20.925 2.54 0.286 0.692 0.269 0.633 203.779 260.000 6.487 4 + 870000 174000.00 28.356 -52.996 -24.640 2.63 0.286 0.692 0.283 0.428 257.258 260.000 6.761 4 + 880000 176000.00 28.869 -49.820 -20.951 2.78 0.500 0.562 0.244 0.466 261.914 260.000 6.279 4 + 890000 178000.00 34.386 -49.507 -15.121 2.61 0.500 0.533 0.209 1.306 311.967 260.000 6.994 4 + 900000 180000.00 30.772 -49.430 -18.657 2.38 0.429 0.600 0.291 0.294 279.184 260.000 6.520 4 + 910000 182000.00 26.909 -38.278 -11.370 2.46 0.429 0.571 0.279 0.935 244.129 270.000 6.834 4 + 920000 184000.00 38.800 -43.204 -4.404 2.82 0.643 0.471 0.249 0.718 352.009 270.000 6.896 4 + 930000 186000.00 31.113 -42.831 -11.718 2.60 0.357 0.667 0.285 0.805 282.273 270.000 6.432 4 + 940000 188000.00 29.738 -46.113 -16.374 2.70 0.500 0.533 0.203 0.543 269.803 270.000 7.048 4 + 950000 190000.00 34.245 -45.357 -11.112 2.83 0.429 0.667 0.275 0.499 310.690 270.000 6.483 4 + 960000 192000.00 27.949 -35.036 -7.087 3.47 0.286 0.667 0.189 0.852 253.568 270.000 7.736 4 + 970000 194000.00 19.896 -42.126 -22.231 3.03 0.214 0.786 0.370 0.902 180.503 270.000 6.450 4 + 980000 196000.00 25.663 -51.203 -25.539 3.26 0.500 0.462 0.217 0.251 232.832 270.000 6.756 4 + 990000 198000.00 27.496 -44.377 -16.880 3.09 0.500 0.588 0.251 0.937 249.460 270.000 6.655 4 + 1000000 200000.00 32.399 -48.140 -15.742 2.88 0.429 0.600 0.188 0.296 293.937 270.000 6.996 4