Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

[unres.git] / examples / unres / new / REMD / Berendsen / ff_gab / 1L2Y_REMD_GB013.stat

diff --git a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB013.stat b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB013.stat
new file mode 100644 (file)
index 0000000..0f14dd2
--- /dev/null
+++ b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB013.stat
@@ -0,0 +1,101 @@
+         0           0.00      37.698      24.549      62.247  12.87 0.000   NaN   NaN 0.712     342.015     380.000      15.552   13 
+     10000        2000.00      43.252      -2.821      40.431   5.49 0.071 0.857 0.377 1.506     392.406     380.000       8.455   13 
+     20000        4000.00      35.657       3.247      38.904   6.74 0.000 1.000 0.409 2.700     323.502     380.000       9.177   13 
+     30000        6000.00      32.530       2.942      35.472   6.53 0.000 1.000 0.455 4.071     295.126     380.000       8.954   13 
+     40000        8000.00      37.032      -8.833      28.199   5.24 0.071 0.667 0.318 1.944     335.974     380.000       9.342   13 
+     50000       10000.00      34.271      10.536      44.806  10.46 0.000   NaN   NaN 1.757     310.922     380.000      14.183   13 
+     60000       12000.00      40.780      -5.701      35.080   4.31 0.071 0.000 0.182 1.637     369.981     380.000       7.989   13 
+     70000       14000.00      38.599       6.657      45.256   8.11 0.000   NaN   NaN 2.834     350.190     380.000      12.513   13 
+     80000       16000.00      35.449       8.768      44.217   8.97 0.000 1.000 0.182 1.112     321.608     380.000      11.100   13 
+     90000       18000.00      31.632       3.294      34.927   8.49 0.071 0.667 0.182 2.760     286.986     380.000      11.607   13 
+    100000       20000.00      28.622       1.548      30.170   5.57 0.143 0.750 0.267 1.374     259.677     380.000       8.339   13 
+    110000       22000.00      36.762       4.691      41.453   8.69 0.214 0.400 0.164 1.648     333.522     370.000      11.168   13 
+    120000       24000.00      42.801      -0.563      42.238  12.24 0.000   NaN   NaN 1.086     388.316     370.000      15.736   13 
+    130000       26000.00      30.194      -8.751      21.443   5.53 0.000 1.000 0.182 1.846     273.936     370.000       8.646   13 
+    140000       28000.00      36.690       0.185      36.875   4.71 0.286 0.600 0.314 1.375     332.873     370.000       7.391   13 
+    150000       30000.00      38.307       1.682      39.989   8.53 0.000   NaN   NaN 3.391     347.538     370.000      11.296   13 
+    160000       32000.00      40.042       2.510      42.552   5.60 0.000   NaN   NaN 1.622     363.277     370.000       9.123   13 
+    170000       34000.00      36.114       1.969      38.083   6.26 0.214 0.000 0.136 3.641     327.644     370.000      10.725   13 
+    180000       36000.00      36.674      -6.136      30.538   6.33 0.000 1.000 0.477 2.680     332.729     370.000       8.026   13 
+    190000       38000.00      32.256       2.518      34.773   4.26 0.214 0.500 0.348 2.736     292.642     370.000       7.926   13 
+    200000       40000.00      35.238       6.317      41.555  11.86 0.000   NaN   NaN 1.432     319.697     370.000      15.209   13 
+    210000       42000.00      32.078      -6.859      25.219   5.57 0.143 0.500 0.318 0.913     291.032     360.000       7.643   13 
+    220000       44000.00      27.528      -0.991      26.537   7.06 0.071 0.000 0.182 1.725     249.748     360.000      11.980   13 
+    230000       46000.00      32.086      -0.918      31.168  12.41 0.071 0.000 0.136 3.233     291.100     360.000      15.422   13 
+    240000       48000.00      39.598      -8.955      30.642   5.17 0.071 0.750 0.602 1.891     359.249     360.000       9.629   13 
+    250000       50000.00      37.464      -2.872      34.591   9.35 0.071 0.500 0.159 2.904     339.891     360.000      13.139   13 
+    260000       52000.00      34.281      -0.496      33.785   5.24 0.000 1.000 0.307 3.026     311.011     360.000       8.533   13 
+    270000       54000.00      30.752      -2.051      28.701   5.03 0.071 0.800 0.291 1.881     278.997     360.000       7.890   13 
+    280000       56000.00      36.013      -2.686      33.327   5.44 0.071 0.500 0.159 1.740     326.729     360.000       9.387   13 
+    290000       58000.00      39.407       0.604      40.011  10.56 0.071 0.500 0.159 2.072     357.518     360.000      14.242   13 
+    300000       60000.00      29.856       1.501      31.357   7.32 0.071 0.500 0.250 2.031     270.865     360.000      10.735   13 
+    310000       62000.00      37.983     -12.600      25.383   5.60 0.000 1.000 0.455 1.759     344.601     350.000       9.095   13 
+    320000       64000.00      31.102      -0.975      30.126   8.81 0.071 0.667 0.182 1.761     282.170     350.000      12.451   13 
+    330000       66000.00      37.029      -4.044      32.985   6.67 0.071 0.000 0.136 2.371     335.946     350.000       9.786   13 
+    340000       68000.00      31.865      -7.435      24.430   9.48 0.071 0.667 0.136 0.862     289.100     350.000      12.533   13 
+    350000       70000.00      29.801       0.292      30.093   6.52 0.143 0.333 0.409 1.931     270.368     350.000       8.435   13 
+    360000       72000.00      29.661      -5.636      24.025   5.07 0.214 0.400 0.309 3.847     269.104     350.000       8.626   13 
+    370000       74000.00      36.515     -14.098      22.417   8.45 0.071 0.500 0.136 2.084     331.286     350.000      12.047   13 
+    380000       76000.00      35.662      -3.033      32.629  10.81 0.071 0.500 0.182 1.087     323.543     350.000      13.674   13 
+    390000       78000.00      35.815     -11.326      24.490   8.77 0.071 0.000 0.182 1.368     324.936     350.000      12.821   13 
+    400000       80000.00      35.462      -2.757      32.705   9.25 0.000 1.000 0.227 1.773     321.732     350.000      12.554   13 
+    410000       82000.00      33.269      -4.516      28.753   8.33 0.000 1.000 0.182 1.934     301.833     340.000       9.969   13 
+    420000       84000.00      41.265     -12.673      28.592   7.39 0.071 0.800 0.427 2.938     374.379     340.000       9.957   13 
+    430000       86000.00      28.953      -4.152      24.801   6.73 0.143 0.000 0.136 1.025     262.679     340.000      10.743   13 
+    440000       88000.00      37.320       1.629      38.948   6.58 0.286 0.429 0.221 2.514     338.582     340.000       8.803   13 
+    450000       90000.00      31.803     -13.861      17.943   4.65 0.214 0.250 0.148 4.487     288.535     340.000       8.500   13 
+    460000       92000.00      37.802     -17.084      20.717   6.15 0.071 0.857 0.325 1.920     342.956     340.000       7.980   13 
+    470000       94000.00      39.217      -7.766      31.451   7.61 0.000   NaN   NaN 3.239     355.800     340.000      10.101   13 
+    480000       96000.00      34.241     -15.605      18.637   5.63 0.071 0.667 0.470 1.573     310.656     340.000       8.627   13 
+    490000       98000.00      43.293     -13.376      29.917   6.43 0.000 1.000 0.464 2.695     392.774     340.000       7.976   13 
+    500000      100000.00      46.703      -5.015      41.688   4.78 0.071 0.500 0.273 2.266     423.712     340.000       9.320   13 
+    510000      102000.00      38.642     -10.138      28.504   5.87 0.214 0.400 0.191 1.594     350.581     400.000       9.562   13 
+    520000      104000.00      45.352      -4.167      41.185   6.82 0.000 1.000 0.182 2.218     411.458     400.000      10.954   13 
+    530000      106000.00      44.761       5.544      50.305   7.12 0.071 0.667 0.167 3.109     406.097     400.000      11.111   13 
+    540000      108000.00      40.113       3.121      43.233   6.13 0.000   NaN   NaN 1.811     363.922     400.000      10.757   13 
+    550000      110000.00      41.724       0.450      42.174   6.79 0.000   NaN   NaN 1.708     378.543     400.000      10.477   13 
+    560000      112000.00      37.208       5.424      42.631   5.08 0.000 1.000 0.659 2.147     337.567     400.000       9.110   13 
+    570000      114000.00      51.197      -0.372      50.825   6.42 0.143 0.333 0.167 1.576     464.486     400.000       9.907   13 
+    580000      116000.00      42.504       3.437      45.942   5.94 0.000 1.000 0.659 1.386     385.623     400.000       9.058   13 
+    590000      118000.00      33.995       6.627      40.622   5.04 0.000   NaN   NaN 1.728     308.418     400.000       9.211   13 
+    600000      120000.00      38.654       7.957      46.611   6.81 0.000 1.000 0.227 1.323     350.690     400.000      10.646   13 
+    610000      122000.00      42.049      13.782      55.830   8.29 0.071 0.500 0.136 2.060     381.487     390.000      12.141   13 
+    620000      124000.00      35.599     -10.104      25.495   6.58 0.143 0.500 0.295 2.472     322.972     390.000       7.160   13 
+    630000      126000.00      36.613       0.260      36.873   6.62 0.071 0.833 0.288 1.966     332.176     390.000       7.831   13 
+    640000      128000.00      35.755      18.145      53.899   9.61 0.143 0.000 0.182 1.330     324.384     390.000      12.398   13 
+    650000      130000.00      53.595      -2.437      51.158   6.02 0.071 0.750 0.420 3.356     486.240     390.000       8.104   13 
+    660000      132000.00      35.434       5.219      40.653   7.14 0.071 0.667 0.303 2.802     321.472     390.000       7.836   13 
+    670000      134000.00      42.548      -3.969      38.579   5.80 0.071 0.750 0.148 3.206     386.017     390.000       9.852   13 
+    680000      136000.00      32.138       9.009      41.147   6.74 0.000 1.000 0.159 1.756     291.572     390.000      11.978   13 
+    690000      138000.00      39.033       1.623      40.656   6.75 0.000 1.000 0.500 1.290     354.130     390.000       8.618   13 
+    700000      140000.00      31.986      21.199      53.186   7.95 0.071 0.000 0.136 2.103     290.194     390.000      10.840   13 
+    710000      142000.00      32.186      16.470      48.656  10.88 0.071 0.500 0.159 2.275     292.011     400.000      13.580   13 
+    720000      144000.00      38.828      15.043      53.870   8.60 0.000   NaN   NaN 2.739     352.266     400.000      12.605   13 
+    730000      146000.00      33.908      12.155      46.063   6.45 0.071 0.000 0.136 3.351     307.632     400.000       9.610   13 
+    740000      148000.00      30.598      10.400      40.998   7.10 0.000 1.000 0.227 1.308     277.601     400.000      11.142   13 
+    750000      150000.00      40.782      -3.555      37.227   5.68 0.214 0.571 0.338 1.767     369.996     400.000       8.370   13 
+    760000      152000.00      46.449      24.205      70.655  10.24 0.071 0.000 0.182 2.760     421.413     400.000      13.092   13 
+    770000      154000.00      48.153       2.875      51.028   7.00 0.000 1.000 0.136 1.910     436.870     400.000       9.799   13 
+    780000      156000.00      37.012      18.639      55.650   9.34 0.000 1.000 0.227 3.067     335.789     400.000      12.030   13 
+    790000      158000.00      40.613      -0.731      39.882   9.83 0.000   NaN   NaN 2.369     368.463     400.000      14.574   13 
+    800000      160000.00      30.909      -4.328      26.581   6.07 0.071 0.667 0.364 1.798     280.422     400.000       7.832   13 
+    810000      162000.00      33.131       7.987      41.118  11.26 0.071 0.000 0.182 2.236     300.577     390.000      15.000   13 
+    820000      164000.00      39.792      -7.334      32.459   7.17 0.143 0.500 0.159 3.035     361.016     390.000      11.130   13 
+    830000      166000.00      41.534       7.350      48.884   6.68 0.000 1.000 0.318 3.428     376.820     390.000       9.420   13 
+    840000      168000.00      37.639       4.081      41.719   6.79 0.071 0.667 0.212 1.656     341.479     390.000      11.591   13 
+    850000      170000.00      45.326      12.231      57.557  10.13 0.143 0.000 0.136 2.270     411.217     390.000      13.873   13 
+    860000      172000.00      37.229      -8.446      28.782   5.51 0.071 0.750 0.420 1.272     337.758     390.000       7.249   13 
+    870000      174000.00      43.155       7.530      50.684   5.49 0.214 0.400 0.191 3.393     391.521     390.000       8.525   13 
+    880000      176000.00      37.246     -11.208      26.037   6.68 0.000 1.000 0.364 1.944     337.911     390.000       8.052   13 
+    890000      178000.00      39.993       5.552      45.546   5.55 0.071 0.000 0.136 1.346     362.841     390.000       9.120   13 
+    900000      180000.00      40.193      -7.107      33.086   7.07 0.000   NaN   NaN 1.424     364.653     390.000      11.766   13 
+    910000      182000.00      35.203       1.093      36.296   6.40 0.000 1.000 0.284 0.725     319.379     380.000       8.805   13 
+    920000      184000.00      34.628      -7.266      27.362   6.32 0.000 1.000 0.273 1.499     314.165     380.000       8.910   13 
+    930000      186000.00      43.511      -8.788      34.724   4.86 0.071 0.500 0.636 1.224     394.756     380.000       9.602   13 
+    940000      188000.00      39.588      -1.077      38.511   8.33 0.071 0.500 0.159 2.105     359.164     380.000      12.306   13 
+    950000      190000.00      30.171      13.652      43.823   6.11 0.000 1.000 0.300 1.796     273.727     380.000       9.799   13 
+    960000      192000.00      39.527       9.841      49.368   7.51 0.000 1.000 0.318 1.838     358.610     380.000       9.578   13 
+    970000      194000.00      30.071      -3.189      26.882   6.49 0.000 1.000 0.216 1.589     272.823     380.000       9.750   13 
+    980000      196000.00      31.836       0.246      32.082  11.95 0.000   NaN   NaN 0.925     288.834     380.000      15.378   13 
+    990000      198000.00      34.002      15.320      49.322   7.89 0.000   NaN   NaN 1.850     308.483     380.000      11.237   13 
+   1000000      200000.00      44.345      -3.203      41.141   4.91 0.214 0.250 0.159 1.949     402.317     380.000       9.217   13