X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB014.stat;h=6a2caa0e1a03de97f62270ce401352ee86f6b853;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=9cf6ce210236296debe4ddb608f48acea73480eb;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB014.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB014.stat index 9cf6ce2..6a2caa0 100644 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB014.stat +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB014.stat @@ -1,101 +1,101 @@ 0 0.00 54.358 671.758 726.117 0.00 1.000 0.000 0.308 8.653 493.167 390.000 7.001 14 - 10000 2000.00 37.366 -8.565 28.801 6.60 0.071 0.500 0.227 1.067 339.007 390.000 10.508 14 - 20000 4000.00 37.656 6.780 44.436 7.58 0.071 0.000 0.182 2.160 341.633 390.000 11.076 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29.685 5.49 0.071 0.500 0.227 1.254 348.378 340.000 8.029 14 + 750000 150000.00 39.610 -10.908 28.702 4.77 0.071 0.667 0.136 1.903 359.362 340.000 8.514 14 + 760000 152000.00 37.095 -8.413 28.682 9.08 0.000 1.000 0.164 2.606 336.542 340.000 11.589 14 + 770000 154000.00 43.264 -17.978 25.286 5.62 0.071 0.833 0.447 1.317 392.514 340.000 7.235 14 + 780000 156000.00 38.276 -11.103 27.173 5.36 0.143 0.600 0.209 0.950 347.263 340.000 8.530 14 + 790000 158000.00 31.015 -17.282 13.733 3.65 0.286 0.556 0.343 1.549 281.386 340.000 7.279 14 + 800000 160000.00 29.619 -0.280 29.338 6.08 0.143 0.500 0.170 1.346 268.715 340.000 9.387 14 + 810000 162000.00 38.643 -30.184 8.459 4.71 0.214 0.667 0.455 2.059 350.589 330.000 7.492 14 + 820000 164000.00 40.960 -8.326 32.634 6.12 0.071 0.800 0.218 2.816 371.608 330.000 9.834 14 + 830000 166000.00 41.758 -14.897 26.862 4.77 0.143 0.714 0.273 2.859 378.854 330.000 7.954 14 + 840000 168000.00 42.058 -8.526 33.531 7.17 0.143 0.333 0.167 1.376 381.567 330.000 8.943 14 + 850000 170000.00 20.610 -16.923 3.687 5.09 0.214 0.700 0.327 1.877 186.986 330.000 7.043 14 + 860000 172000.00 42.082 -16.624 25.458 4.33 0.286 0.333 0.212 1.254 381.790 330.000 8.237 14 + 870000 174000.00 42.039 -18.771 23.268 3.99 0.214 0.750 0.436 1.841 381.399 330.000 7.385 14 + 880000 176000.00 27.475 -6.371 21.104 7.44 0.143 0.600 0.164 2.153 249.266 330.000 10.724 14 + 890000 178000.00 37.168 -7.492 29.676 5.94 0.071 0.500 0.136 1.547 337.206 330.000 8.240 14 + 900000 180000.00 28.175 -8.448 19.727 5.09 0.143 0.714 0.364 1.573 255.614 330.000 7.202 14 + 910000 182000.00 29.229 -7.528 21.701 10.60 0.143 0.333 0.152 1.774 265.182 350.000 13.605 14 + 920000 184000.00 41.301 -12.743 28.558 6.79 0.071 0.857 0.364 2.920 374.706 350.000 7.197 14 + 930000 186000.00 33.395 4.776 38.171 7.93 0.143 0.000 0.159 1.275 302.977 350.000 9.961 14 + 940000 188000.00 45.714 -3.004 42.710 5.39 0.071 0.500 0.182 3.162 414.737 350.000 8.935 14 + 950000 190000.00 37.913 1.671 39.584 7.90 0.071 0.500 0.182 3.907 343.970 350.000 11.467 14 + 960000 192000.00 31.637 -2.969 28.668 5.27 0.071 0.750 0.295 1.801 287.027 350.000 7.846 14 + 970000 194000.00 43.715 -16.913 26.801 4.55 0.214 0.400 0.209 2.632 396.603 350.000 8.845 14 + 980000 196000.00 34.331 -12.630 21.702 6.64 0.071 0.500 0.318 1.299 311.473 350.000 8.022 14 + 990000 198000.00 41.968 -18.516 23.452 5.98 0.286 0.556 0.354 1.349 380.752 350.000 7.160 14 + 1000000 200000.00 27.030 -4.849 22.182 5.23 0.071 0.667 0.197 1.024 245.232 350.000 9.156 14