X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB014.stat;fp=examples%2Funres%2Fnew%2FREMD%2FBerendsen%2Fff_gab%2F1L2Y_REMD_GB014.stat;h=cc27bde4af4171e6f120096d9c0c8d7458af74f2;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=c1a8e0de710206f2feb04c8681d660b11ee75056;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB014.stat b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB014.stat index c1a8e0d..cc27bde 100644 --- a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB014.stat +++ b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB014.stat @@ -1,101 +1,101 @@ 0 0.00 53.926 24.551 78.477 12.87 0.000 NaN NaN 0.714 489.243 390.000 15.552 14 - 10000 2000.00 33.570 5.877 39.447 5.48 0.143 0.333 0.242 2.056 304.562 390.000 10.464 14 - 20000 4000.00 38.359 -1.483 36.876 7.13 0.000 NaN NaN 2.796 348.009 390.000 11.821 14 - 30000 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0.000 0.159 1.828 345.341 330.000 13.012 14 + 650000 130000.00 30.344 -7.117 23.228 4.56 0.143 0.714 0.208 2.108 275.301 330.000 7.274 14 + 660000 132000.00 36.923 -19.471 17.452 5.52 0.071 0.857 0.416 1.982 334.980 330.000 7.288 14 + 670000 134000.00 30.419 1.568 31.987 6.55 0.071 0.500 0.182 1.978 275.978 330.000 10.709 14 + 680000 136000.00 25.520 -23.640 1.880 6.46 0.071 0.857 0.286 1.684 231.529 330.000 6.857 14 + 690000 138000.00 35.945 -5.128 30.816 6.31 0.000 1.000 0.159 3.291 326.108 330.000 8.914 14 + 700000 140000.00 35.045 -23.281 11.764 6.01 0.214 0.500 0.235 1.705 317.943 330.000 6.873 14 + 710000 142000.00 35.887 -16.088 19.799 10.04 0.143 0.500 0.148 1.975 325.585 330.000 13.558 14 + 720000 144000.00 31.474 -3.423 28.051 6.23 0.143 0.714 0.247 2.438 285.548 330.000 8.287 14 + 730000 146000.00 32.513 -10.569 21.944 4.23 0.286 0.500 0.415 1.644 294.974 330.000 7.572 14 + 740000 148000.00 34.610 -9.516 25.094 4.68 0.286 0.333 0.258 3.305 314.001 330.000 8.573 14 + 750000 150000.00 36.453 -9.043 27.410 4.47 0.000 1.000 0.227 1.883 330.719 330.000 8.498 14 + 760000 152000.00 35.446 -15.312 20.135 4.11 0.143 0.714 0.370 2.296 321.586 330.000 7.148 14 + 770000 154000.00 39.084 2.719 41.804 5.37 0.000 NaN NaN 1.190 354.593 330.000 10.058 14 + 780000 156000.00 33.023 -14.599 18.424 6.47 0.071 0.800 0.345 1.267 299.606 330.000 9.168 14 + 790000 158000.00 27.395 -12.376 15.019 7.21 0.071 0.800 0.173 1.468 248.541 330.000 8.633 14 + 800000 160000.00 33.996 -25.201 8.794 4.08 0.214 0.571 0.279 1.124 308.426 330.000 7.458 14 + 810000 162000.00 25.654 -18.733 6.921 5.43 0.143 0.714 0.442 1.405 232.742 320.000 7.610 14 + 820000 164000.00 36.382 -7.844 28.537 9.45 0.071 0.500 0.205 2.512 330.073 320.000 12.268 14 + 830000 166000.00 39.159 -7.945 31.215 5.20 0.071 0.750 0.386 1.482 355.271 320.000 8.365 14 + 840000 168000.00 37.624 -23.053 14.571 4.04 0.214 0.571 0.370 0.254 341.345 320.000 7.201 14 + 850000 170000.00 26.105 -16.041 10.064 3.96 0.357 0.286 0.240 1.257 236.840 320.000 8.535 14 + 860000 172000.00 37.457 -14.501 22.957 4.58 0.143 0.600 0.209 2.305 339.834 320.000 8.082 14 + 870000 174000.00 38.743 -16.511 22.232 5.32 0.214 0.700 0.291 1.379 351.495 320.000 7.713 14 + 880000 176000.00 24.245 -22.152 2.092 6.47 0.214 0.750 0.394 1.501 219.960 320.000 7.868 14 + 890000 178000.00 33.501 -10.638 22.863 4.69 0.071 0.833 0.356 1.540 303.938 320.000 7.617 14 + 900000 180000.00 33.347 -29.900 3.447 4.74 0.143 0.778 0.384 1.936 302.543 320.000 6.770 14 + 910000 182000.00 27.813 -22.574 5.239 5.00 0.143 0.750 0.369 2.449 252.334 320.000 6.865 14 + 920000 184000.00 34.263 -11.196 23.067 5.52 0.071 0.857 0.344 1.105 310.849 320.000 6.650 14 + 930000 186000.00 35.675 -4.565 31.109 6.99 0.071 0.667 0.227 1.887 323.658 320.000 9.168 14 + 940000 188000.00 34.822 -0.090 34.732 12.06 0.071 0.000 0.182 2.323 315.921 320.000 15.014 14 + 950000 190000.00 36.736 -7.497 29.239 4.22 0.357 0.167 0.159 1.798 333.286 320.000 8.439 14 + 960000 192000.00 32.746 -9.542 23.204 8.39 0.143 0.000 0.159 1.457 297.090 320.000 12.635 14 + 970000 194000.00 42.319 -23.607 18.712 4.07 0.357 0.500 0.464 1.849 383.941 320.000 7.237 14 + 980000 196000.00 35.533 -23.675 11.858 5.44 0.286 0.429 0.188 1.983 322.373 320.000 8.273 14 + 990000 198000.00 32.709 -12.113 20.596 11.80 0.000 1.000 0.136 1.447 296.749 320.000 14.960 14 + 1000000 200000.00 29.214 -17.879 11.335 6.87 0.214 0.667 0.207 2.164 265.047 320.000 9.417 14