Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

[unres.git] / examples / unres / new / REMD / with_constrains / Berendsen / ff_gab / 1L2Y_REMD_GB011.stat

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
new file mode 100644 (file)
index 0000000..a119fff
--- /dev/null
+++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB011.stat
@@ -0,0 +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   11 
+     30000        6000.00      29.928      -0.580      29.348   6.61 0.143 0.333 0.182 2.817     271.526     360.000      10.408   11 
+     40000        8000.00      40.685       6.778      47.464   5.01 0.143 0.667 0.470 1.783     369.119     360.000       7.870   11 
+     50000       10000.00      29.476       5.743      35.219   7.95 0.071 0.000 0.136 1.730     267.420     360.000      11.841   11 
+     60000       12000.00      35.548      -1.280      34.268   5.44 0.071 0.667 0.606 1.627     322.509     360.000       9.493   11 
+     70000       14000.00      38.781       5.748      44.529   5.58 0.143 0.333 0.167 1.676     351.844     360.000       8.731   11 
+     80000       16000.00      30.814     -12.991      17.823   5.32 0.143 0.600 0.327 1.672     279.560     360.000       7.334   11 
+     90000       18000.00      37.370     -10.172      27.198   4.44 0.143 0.714 0.344 1.325     339.039     360.000       8.490   11 
+    100000       20000.00      33.683      -5.143      28.540   4.63 0.071 0.750 0.273 1.183     305.592     360.000       8.374   11 
+    110000       22000.00      34.385      -2.199      32.186   5.93 0.214 0.000 0.152 1.772     311.959     350.000      11.192   11 
+    120000       24000.00      31.154      -5.587      25.566   6.07 0.000 1.000 0.318 1.698     282.641     350.000       9.983   11 
+    130000       26000.00      37.750       1.122      38.872   7.49 0.071 0.500 0.227 1.416     342.491     350.000      10.056   11 
+    140000       28000.00      36.212      -7.870      28.342   3.93 0.000 1.000 0.303 1.205     328.532     350.000       8.351   11 
+    150000       30000.00      31.024     -11.135      19.889   3.69 0.143 0.600 0.336 2.184     281.466     350.000       8.228   11 
+    160000       32000.00      29.207     -10.826      18.381   6.54 0.143 0.600 0.500 1.494     264.985     350.000       7.472   11 
+    170000       34000.00      33.389     -15.082      18.308   3.67 0.286 0.333 0.379 2.179     302.925     350.000       7.222   11 
+    180000       36000.00      33.938      -8.539      25.399   3.58 0.071 0.833 0.182 2.590     307.905     350.000       7.754   11 
+    190000       38000.00      34.050     -10.896      23.154   6.76 0.214 0.400 0.164 0.761     308.924     350.000       9.380   11 
+    200000       40000.00      25.974     -17.975       7.998   4.37 0.000 1.000 0.205 1.251     235.646     350.000       8.114   11 
+    210000       42000.00      34.755     -17.700      17.056   4.54 0.214 0.500 0.212 1.037     315.318     340.000       7.734   11 
+    220000       44000.00      31.399     -21.851       9.548   5.57 0.143 0.750 0.455 1.381     284.866     340.000       7.160   11 
+    230000       46000.00      37.720      -6.287      31.433   4.39 0.286 0.200 0.255 2.237     342.211     340.000       7.203   11 
+    240000       48000.00      35.754      -8.323      27.430   7.63 0.214 0.667 0.227 0.984     324.377     340.000       8.237   11 
+    250000       50000.00      33.616      -4.000      29.615   3.96 0.000 1.000 0.273 1.863     304.977     340.000       7.850   11 
+    260000       52000.00      37.838       9.983      47.822   7.51 0.000   NaN   NaN 1.775     343.288     340.000      12.515   11 
+    270000       54000.00      34.822      -4.419      30.403   6.48 0.143 0.333 0.152 1.291     315.923     340.000      10.257   11 
+    280000       56000.00      30.984     -12.112      18.873   2.80 0.214 0.500 0.311 2.282     281.106     340.000       7.502   11 
+    290000       58000.00      27.183      -0.306      26.877   5.59 0.071 0.800 0.173 1.366     246.622     340.000       7.886   11 
+    300000       60000.00      25.353       0.703      26.056   7.77 0.071 0.750 0.239 1.926     230.018     340.000      10.485   11 
+    310000       62000.00      47.966      -1.850      46.116   6.96 0.000 1.000 0.307 1.922     435.175     380.000       7.911   11 
+    320000       64000.00      41.264       3.864      45.128   4.20 0.071 0.500 0.136 2.822     374.367     380.000       8.957   11 
+    330000       66000.00      35.947       2.165      38.112   8.36 0.071 0.667 0.136 1.655     326.126     380.000      11.925   11 
+    340000       68000.00      44.943      19.068      64.011   5.78 0.000 1.000 0.167 3.982     407.744     380.000       9.669   11 
+    350000       70000.00      30.966      18.227      49.192   9.85 0.071 0.667 0.152 2.641     280.937     380.000      12.217   11 
+    360000       72000.00      38.288       5.520      43.808   6.88 0.000 1.000 0.205 2.551     347.368     380.000      10.640   11 
+    370000       74000.00      42.586       5.987      48.573   5.36 0.143 0.333 0.318 3.602     386.362     380.000       9.866   11 
+    380000       76000.00      41.221      -7.394      33.827   6.01 0.214 0.667 0.288 0.857     373.979     380.000       7.477   11 
+    390000       78000.00      26.533      -1.034      25.499   5.17 0.071 0.750 0.432 1.842     240.721     380.000       8.650   11 
+    400000       80000.00      37.945      -3.248      34.697   6.00 0.000 1.000 0.182 1.323     344.255     380.000       8.718   11 
+    410000       82000.00      39.079      -3.796      35.282   6.90 0.143 0.333 0.242 1.819     354.541     400.000       8.467   11 
+    420000       84000.00      36.549       9.143      45.691   7.32 0.071 0.750 0.364 2.148     331.589     400.000       7.558   11 
+    430000       86000.00      39.852       5.154      45.005   7.13 0.143 0.500 0.159 1.434     361.554     400.000      10.962   11 
+    440000       88000.00      31.655       1.934      33.589   7.88 0.000 1.000 0.205 1.596     287.191     400.000      11.028   11 
+    450000       90000.00      33.541      11.489      45.030   9.29 0.071 0.750 0.159 1.250     304.299     400.000      11.460   11 
+    460000       92000.00      47.310      17.950      65.260   6.66 0.071 0.500 0.205 1.216     429.220     400.000      10.303   11 
+    470000       94000.00      39.874       7.526      47.399   5.30 0.143 0.000 0.136 1.079     361.755     400.000       9.105   11 
+    480000       96000.00      37.769      14.742      52.511   8.06 0.071 0.000 0.182 2.997     342.660     400.000      11.204   11 
+    490000       98000.00      39.006       3.427      42.433   5.04 0.000 1.000 0.379 1.321     353.882     400.000       8.191   11 
+    500000      100000.00      43.208       7.747      50.955   5.15 0.143 0.333 0.136 1.436     392.006     400.000       9.662   11 
+    510000      102000.00      46.373       8.418      54.791   7.92 0.143 0.333 0.136 2.370     420.719     390.000      12.094   11 
+    520000      104000.00      32.175      -2.537      29.637   9.92 0.143 0.500 0.205 1.944     291.907     390.000      12.891   11 
+    530000      106000.00      41.861      -6.187      35.674   5.03 0.143 0.600 0.418 1.286     379.787     390.000       8.152   11 
+    540000      108000.00      33.894      -7.284      26.610   6.17 0.071 0.833 0.402 1.298     307.506     390.000       7.472   11 
+    550000      110000.00      37.754      -2.339      35.415   8.91 0.143 0.667 0.227 1.946     342.527     390.000      11.235   11 
+    560000      112000.00      36.694       8.921      45.615   6.51 0.071 0.000 0.136 3.553     332.908     390.000      11.295   11 
+    570000      114000.00      38.536       5.422      43.958   8.20 0.071 0.500 0.136 2.170     349.622     390.000      11.041   11 
+    580000      116000.00      36.527       8.441      44.968  11.06 0.071 0.000 0.136 1.765     331.395     390.000      14.546   11 
+    590000      118000.00      38.546       6.814      45.360   5.32 0.000 1.000 0.197 2.005     349.711     390.000       9.357   11 
+    600000      120000.00      38.225       5.879      44.104   6.90 0.071 0.500 0.159 1.427     346.796     390.000      10.683   11 
+    610000      122000.00      39.314      -4.500      34.813   4.54 0.214 0.500 0.189 2.426     356.673     380.000       8.122   11 
+    620000      124000.00      32.639     -10.708      21.931   3.10 0.286 0.636 0.397 1.378     296.120     380.000       6.740   11 
+    630000      126000.00      29.675       1.700      31.375   8.39 0.000 1.000 0.205 2.063     269.224     380.000      11.404   11 
+    640000      128000.00      36.690      -3.012      33.678   6.02 0.071 0.875 0.188 2.193     332.867     380.000       9.197   11 
+    650000      130000.00      38.721       1.885      40.606   7.90 0.071 0.000 0.182 4.729     351.294     380.000      12.274   11 
+    660000      132000.00      30.897       1.000      31.897   7.84 0.071 0.000 0.136 0.772     280.311     380.000      10.090   11 
+    670000      134000.00      45.654       8.435      54.089   6.59 0.143 0.714 0.312 1.653     414.196     380.000       8.370   11 
+    680000      136000.00      38.463       0.889      39.352   5.88 0.071 0.800 0.236 2.829     348.952     380.000       7.574   11 
+    690000      138000.00      27.678      15.872      43.550  10.38 0.071 0.500 0.205 2.244     251.107     380.000      13.258   11 
+    700000      140000.00      43.031       1.092      44.123  10.08 0.000 1.000 0.205 1.530     390.395     380.000      12.989   11 
+    710000      142000.00      33.853      -4.383      29.469   6.43 0.071 0.857 0.273 1.868     307.128     370.000       8.841   11 
+    720000      144000.00      39.794      -5.186      34.608   4.55 0.000 1.000 0.374 3.040     361.033     370.000       6.940   11 
+    730000      146000.00      29.851     -17.643      12.208   4.51 0.071 0.500 0.318 1.798     270.824     370.000       8.718   11 
+    740000      148000.00      41.497      -8.633      32.864   6.45 0.071 0.800 0.327 1.723     376.486     370.000       7.224   11 
+    750000      150000.00      35.896      -4.205      31.691   5.58 0.000 1.000 0.258 2.985     325.667     370.000       8.568   11 
+    760000      152000.00      30.161      -4.789      25.372   7.04 0.143 0.333 0.288 1.853     273.632     370.000      10.295   11 
+    770000      154000.00      33.834       1.807      35.640   5.12 0.071 0.750 0.375 1.400     306.955     370.000       7.771   11 
+    780000      156000.00      37.960      -6.999      30.961   5.22 0.071 0.833 0.326 2.490     344.391     370.000       7.935   11 
+    790000      158000.00      32.440       1.692      34.133   8.69 0.000 1.000 0.182 1.672     294.314     370.000      11.625   11 
+    800000      160000.00      40.349       1.461      41.810   6.72 0.071 0.667 0.288 2.234     366.066     370.000       9.753   11 
+    810000      162000.00      37.554      -3.324      34.231   6.01 0.143 0.750 0.528 1.340     340.713     400.000       7.794   11 
+    820000      164000.00      38.413       4.606      43.020   5.93 0.000 1.000 0.273 2.261     348.506     400.000      10.017   11 
+    830000      166000.00      36.408       5.517      41.926   4.28 0.071 0.750 0.420 2.131     330.316     400.000       8.495   11 
+    840000      168000.00      41.738      12.080      53.818   5.58 0.071 0.667 0.303 2.523     378.667     400.000       8.632   11 
+    850000      170000.00      35.321       0.963      36.284   6.83 0.000 1.000 0.205 1.766     320.450     400.000      10.362   11 
+    860000      172000.00      38.151       4.585      42.735   7.50 0.071 0.500 0.136 2.416     346.123     400.000      11.272   11 
+    870000      174000.00      40.921      -5.692      35.229   5.30 0.071 0.750 0.284 1.287     371.254     400.000       9.378   11 
+    880000      176000.00      45.216      12.619      57.835   7.16 0.214 0.400 0.209 1.957     410.225     400.000      10.436   11 
+    890000      178000.00      42.670      12.312      54.982   8.90 0.071 0.500 0.182 2.551     387.126     400.000      12.465   11 
+    900000      180000.00      29.183      23.965      53.148   7.21 0.071 0.500 0.318 1.991     264.764     400.000       8.242   11 
+    910000      182000.00      36.082      18.358      54.440   6.21 0.000 1.000 0.394 2.229     327.354     390.000       8.538   11 
+    920000      184000.00      38.740     -11.360      27.380   5.89 0.000 1.000 0.341 1.328     351.469     390.000       8.431   11 
+    930000      186000.00      36.742      -3.111      33.631   6.86 0.071 0.500 0.318 1.180     333.341     390.000       9.154   11 
+    940000      188000.00      36.094       9.863      45.957   5.15 0.071 0.500 0.318 1.762     327.465     390.000       8.050   11 
+    950000      190000.00      46.876      13.038      59.914   5.33 0.071 0.500 0.227 1.625     425.286     390.000       8.467   11 
+    960000      192000.00      29.449      12.777      42.226   8.16 0.071 0.667 0.197 4.366     267.180     390.000      11.076   11 
+    970000      194000.00      48.201       1.502      49.703   5.51 0.000 1.000 0.682 4.105     437.305     390.000       8.202   11 
+    980000      196000.00      36.209       2.176      38.386   7.70 0.071 0.500 0.136 1.013     328.510     390.000       7.888   11 
+    990000      198000.00      38.128       1.720      39.848   5.84 0.000 1.000 0.264 4.430     345.918     390.000       7.940   11 
+   1000000      200000.00      35.059       0.747      35.807  10.55 0.214 0.000 0.152 1.112     318.077     390.000      14.070   11