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_GB011.stat;h=592bbea92deda72274122113dd12615793184a99;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=a119fff6b3de06c09fdbff2999a6728507e02147;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB011.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB011.stat index a119fff..592bbea 100644 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB011.stat +++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB011.stat @@ -1,101 +1,101 @@ 0 0.00 48.657 669.386 718.043 0.00 1.000 0.000 0.308 8.655 441.442 360.000 7.001 11 - 10000 2000.00 34.643 -8.157 26.486 5.22 0.000 1.000 0.136 2.170 314.301 360.000 9.005 11 - 20000 4000.00 37.885 -6.432 31.454 4.50 0.000 1.000 0.555 1.599 343.714 360.000 8.006 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27.278 4.09 0.143 0.333 0.136 2.196 209.508 370.000 8.912 11 + 640000 128000.00 39.929 -6.507 33.421 6.04 0.071 0.750 0.375 2.507 362.253 370.000 8.960 11 + 650000 130000.00 44.113 16.943 61.056 9.72 0.071 0.500 0.159 2.502 400.217 370.000 11.613 11 + 660000 132000.00 33.736 -23.753 9.983 4.43 0.143 0.500 0.205 1.118 306.071 370.000 8.677 11 + 670000 134000.00 45.347 2.453 47.800 10.47 0.071 0.500 0.136 2.083 411.409 370.000 13.723 11 + 680000 136000.00 39.001 13.315 52.316 10.10 0.071 0.500 0.159 1.445 353.834 370.000 13.306 11 + 690000 138000.00 30.171 8.933 39.104 6.27 0.071 0.875 0.261 3.049 273.724 370.000 7.663 11 + 700000 140000.00 40.031 -1.443 38.588 6.05 0.071 0.857 0.403 2.940 363.179 370.000 8.533 11 + 710000 142000.00 31.442 -4.296 27.147 5.70 0.071 0.875 0.352 2.446 285.262 360.000 7.141 11 + 720000 144000.00 38.332 -4.387 33.944 7.63 0.000 1.000 0.227 2.559 347.765 360.000 8.854 11 + 730000 146000.00 27.806 2.923 30.730 8.23 0.000 1.000 0.227 3.009 252.275 360.000 11.681 11 + 740000 148000.00 39.534 -7.525 32.009 5.74 0.000 1.000 0.273 2.979 358.672 360.000 8.991 11 + 750000 150000.00 32.765 5.679 38.444 5.50 0.000 1.000 0.394 1.236 297.258 360.000 9.010 11 + 760000 152000.00 31.339 -19.229 12.110 5.40 0.143 0.667 0.386 1.905 284.324 360.000 7.589 11 + 770000 154000.00 34.344 -12.684 21.660 5.25 0.286 0.429 0.351 1.284 311.586 360.000 7.059 11 + 780000 156000.00 38.259 -3.612 34.646 9.91 0.071 0.000 0.136 1.541 347.102 360.000 13.802 11 + 790000 158000.00 26.134 -0.711 25.423 8.38 0.000 1.000 0.227 1.571 237.100 360.000 11.761 11 + 800000 160000.00 33.396 -11.788 21.609 8.03 0.143 0.500 0.205 1.551 302.990 360.000 11.103 11 + 810000 162000.00 34.751 -5.951 28.800 5.46 0.071 0.800 0.555 3.150 315.279 360.000 7.700 11 + 820000 164000.00 33.285 -10.677 22.608 5.57 0.071 0.857 0.260 1.374 301.980 360.000 7.333 11 + 830000 166000.00 35.662 -2.760 32.902 4.77 0.071 0.667 0.197 2.287 323.545 360.000 8.214 11 + 840000 168000.00 40.005 1.570 41.575 5.30 0.143 0.667 0.258 2.458 362.945 360.000 7.813 11 + 850000 170000.00 31.720 -12.187 19.533 4.82 0.143 0.667 0.303 1.353 287.785 360.000 7.921 11 + 860000 172000.00 34.272 -11.306 22.966 5.57 0.143 0.778 0.308 2.592 310.932 360.000 7.666 11 + 870000 174000.00 36.324 -15.148 21.177 7.02 0.143 0.600 0.336 1.211 329.553 360.000 8.312 11 + 880000 176000.00 42.930 -13.467 29.463 4.92 0.357 0.545 0.405 2.386 389.481 360.000 7.261 11 + 890000 178000.00 37.450 -13.807 23.643 5.82 0.071 0.833 0.447 2.182 339.770 360.000 7.222 11 + 900000 180000.00 30.810 -4.591 26.219 7.07 0.143 0.667 0.242 1.513 279.527 360.000 8.892 11 + 910000 182000.00 36.409 -4.984 31.425 3.86 0.071 0.000 0.136 1.303 330.321 380.000 8.371 11 + 920000 184000.00 35.001 -11.586 23.415 7.66 0.000 1.000 0.258 1.969 317.551 380.000 11.610 11 + 930000 186000.00 36.099 -3.254 32.845 7.43 0.143 0.500 0.159 0.906 327.508 380.000 9.551 11 + 940000 188000.00 34.636 -0.432 34.204 6.55 0.071 0.750 0.398 1.797 314.235 380.000 7.481 11 + 950000 190000.00 41.308 8.515 49.823 4.39 0.071 0.000 0.182 1.778 374.770 380.000 8.282 11 + 960000 192000.00 30.840 -7.509 23.331 7.58 0.000 1.000 0.205 2.646 279.800 380.000 9.839 11 + 970000 194000.00 39.930 5.631 45.561 4.43 0.214 0.500 0.303 1.852 362.265 380.000 7.328 11 + 980000 196000.00 29.619 16.153 45.772 8.23 0.071 0.000 0.136 1.319 268.720 380.000 9.265 11 + 990000 198000.00 34.622 10.994 45.617 10.87 0.071 0.500 0.136 1.555 314.111 380.000 14.335 11 + 1000000 200000.00 33.625 -8.584 25.041 6.81 0.071 0.750 0.341 1.515 305.062 380.000 9.454 11