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_gab%2F1L2Y_REMD_GB010.stat;fp=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB010.stat;h=0000000000000000000000000000000000000000;hp=bd42e9d037a5acea7284ab7fd8633bf27a886c9a;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB010.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB010.stat deleted file mode 100644 index bd42e9d..0000000 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB010.stat +++ /dev/null @@ -1,101 +0,0 @@ - 0 0.00 40.002 668.455 708.457 0.00 1.000 0.000 0.308 8.656 362.917 350.000 7.001 10 - 10000 2000.00 36.689 3.754 40.444 3.88 0.143 0.333 0.182 1.682 332.864 350.000 8.258 10 - 20000 4000.00 33.032 -8.179 24.853 4.45 0.143 0.750 0.267 1.444 299.683 350.000 7.200 10 - 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470000 94000.00 30.883 -12.686 18.197 6.30 0.000 1.000 0.432 1.384 280.185 340.000 9.438 10 - 480000 96000.00 37.208 -2.451 34.756 4.98 0.071 0.000 0.136 1.802 337.567 340.000 7.850 10 - 490000 98000.00 33.464 -10.292 23.172 5.95 0.143 0.750 0.517 2.067 303.605 340.000 8.271 10 - 500000 100000.00 43.813 -8.609 35.204 4.98 0.143 0.600 0.427 2.241 397.498 340.000 8.483 10 - 510000 102000.00 43.420 2.309 45.729 9.82 0.071 0.000 0.136 0.849 393.928 400.000 12.467 10 - 520000 104000.00 43.010 12.340 55.350 6.99 0.000 1.000 0.205 2.129 390.205 400.000 10.402 10 - 530000 106000.00 38.084 1.699 39.783 4.67 0.143 0.714 0.396 1.982 345.517 400.000 8.284 10 - 540000 108000.00 44.653 0.514 45.167 12.50 0.071 0.000 0.182 1.096 405.117 400.000 15.218 10 - 550000 110000.00 38.932 8.273 47.204 4.72 0.071 0.500 0.136 2.093 353.209 400.000 9.324 10 - 560000 112000.00 30.959 11.666 42.626 6.29 0.071 0.833 0.280 2.283 280.877 400.000 9.637 10 - 570000 114000.00 41.053 11.802 52.854 9.01 0.000 NaN NaN 2.153 372.452 400.000 12.866 10 - 580000 116000.00 28.154 4.090 32.244 6.20 0.071 0.500 0.136 1.842 255.423 400.000 10.969 10 - 590000 118000.00 44.568 5.627 50.194 4.28 0.143 0.667 0.280 1.505 404.339 400.000 8.691 10 - 600000 120000.00 36.644 -1.759 34.885 6.30 0.071 0.667 0.333 1.706 332.455 400.000 8.263 10 - 610000 122000.00 57.362 -7.204 50.158 8.15 0.000 1.000 0.227 1.003 520.416 390.000 11.821 10 - 620000 124000.00 38.166 -3.046 35.120 7.75 0.000 1.000 0.182 2.818 346.262 390.000 11.317 10 - 630000 126000.00 45.793 -0.638 45.155 6.29 0.071 0.667 0.182 1.216 415.456 390.000 9.736 10 - 640000 128000.00 37.457 6.363 43.820 8.72 0.071 0.500 0.159 1.878 339.830 390.000 12.440 10 - 650000 130000.00 35.763 10.681 46.444 7.53 0.143 0.600 0.300 4.186 324.456 390.000 7.854 10 - 660000 132000.00 45.613 3.689 49.302 9.28 0.143 0.333 0.182 1.547 413.824 390.000 13.195 10 - 670000 134000.00 35.169 0.976 36.146 7.47 0.071 0.500 0.227 1.961 319.073 390.000 9.978 10 - 680000 136000.00 39.734 0.858 40.592 7.52 0.071 0.000 0.182 1.171 360.486 390.000 10.886 10 - 690000 138000.00 36.136 9.645 45.781 4.16 0.071 0.500 0.136 1.769 327.843 390.000 8.791 10 - 700000 140000.00 38.884 4.386 43.269 4.68 0.143 0.500 0.295 2.690 352.773 390.000 7.852 10 - 710000 142000.00 35.532 -2.393 33.138 5.26 0.000 1.000 0.318 1.917 322.361 400.000 8.550 10 - 720000 144000.00 36.981 7.187 44.168 5.28 0.000 1.000 0.182 1.381 335.510 400.000 9.338 10 - 730000 146000.00 47.356 8.094 55.449 8.58 0.071 0.500 0.136 2.573 429.634 400.000 12.223 10 - 740000 148000.00 54.996 -5.289 49.707 7.78 0.071 0.500 0.205 1.645 498.954 400.000 11.924 10 - 750000 150000.00 36.463 -6.535 29.928 5.25 0.071 0.833 0.167 2.130 330.811 400.000 8.605 10 - 760000 152000.00 40.005 -11.005 29.000 4.77 0.071 0.833 0.250 2.051 362.950 400.000 8.915 10 - 770000 154000.00 41.311 13.584 54.895 5.07 0.071 0.667 0.182 1.185 374.796 400.000 8.190 10 - 780000 156000.00 48.022 -0.293 47.728 6.91 0.071 0.000 0.182 1.685 435.676 400.000 9.689 10 - 790000 158000.00 34.482 -10.195 24.287 6.13 0.143 0.333 0.167 2.145 312.841 400.000 10.230 10 - 800000 160000.00 40.800 2.449 43.249 5.77 0.071 0.000 0.136 1.321 370.161 400.000 10.013 10 - 810000 162000.00 45.312 -1.113 44.198 6.32 0.000 NaN NaN 2.202 411.090 390.000 9.300 10 - 820000 164000.00 41.769 -4.408 37.361 4.11 0.143 0.667 0.447 2.023 378.953 390.000 7.914 10 - 830000 166000.00 37.456 13.257 50.713 5.91 0.071 0.667 0.152 1.662 339.821 390.000 9.779 10 - 840000 168000.00 37.315 14.650 51.964 9.82 0.000 NaN NaN 1.279 338.539 390.000 13.182 10 - 850000 170000.00 33.265 -6.039 27.226 5.16 0.071 0.000 0.136 1.583 301.801 390.000 10.214 10 - 860000 172000.00 41.353 10.936 52.290 5.43 0.071 0.667 0.152 2.322 375.179 390.000 10.185 10 - 870000 174000.00 34.012 -5.379 28.634 6.78 0.071 0.500 0.205 1.716 308.579 390.000 9.834 10 - 880000 176000.00 35.793 13.484 49.277 8.35 0.000 NaN NaN 1.658 324.736 390.000 11.862 10 - 890000 178000.00 40.008 -6.602 33.406 6.34 0.071 0.800 0.191 2.675 362.973 390.000 8.533 10 - 900000 180000.00 34.603 16.620 51.223 6.72 0.071 0.000 0.182 1.145 313.936 390.000 10.383 10 - 910000 182000.00 29.815 -5.430 24.385 5.56 0.143 0.750 0.386 1.772 270.498 400.000 7.227 10 - 920000 184000.00 45.175 -4.723 40.452 5.25 0.214 0.400 0.164 1.667 409.851 400.000 9.014 10 - 930000 186000.00 42.125 -2.672 39.453 6.80 0.071 0.750 0.261 1.434 382.179 400.000 10.561 10 - 940000 188000.00 43.588 -2.129 41.459 5.21 0.071 0.000 0.136 1.971 395.453 400.000 8.948 10 - 950000 190000.00 33.042 -4.171 28.871 5.76 0.000 1.000 0.600 2.703 299.773 400.000 8.014 10 - 960000 192000.00 40.849 -0.995 39.853 8.41 0.071 0.500 0.159 1.416 370.602 400.000 12.146 10 - 970000 194000.00 40.638 -3.013 37.625 4.81 0.143 0.000 0.159 1.778 368.685 400.000 9.029 10 - 980000 196000.00 37.893 6.250 44.143 7.35 0.143 0.000 0.136 2.072 343.785 400.000 11.219 10 - 990000 198000.00 40.628 3.529 44.157 7.26 0.000 1.000 0.295 1.082 368.602 400.000 9.452 10 - 1000000 200000.00 38.731 2.266 40.997 4.54 0.071 0.500 0.136 2.914 351.383 400.000 9.110 10