Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

[unres.git] / examples / unres / new / REMD / Berendsen / ff_gab / 1L2Y_REMD_GB015.stat

diff --git a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB015.stat b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB015.stat
new file mode 100644 (file)
index 0000000..9354029
--- /dev/null
+++ b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB015.stat
@@ -0,0 +1,101 @@
+         0           0.00      41.798      24.561      66.359  12.87 0.000   NaN   NaN 0.715     379.213     400.000      15.552   15 
+     10000        2000.00      38.989       9.135      48.124   7.16 0.071 0.500 0.182 2.110     353.725     400.000      11.324   15 
+     20000        4000.00      29.716      -0.391      29.324   6.26 0.000 1.000 0.295 0.839     269.595     400.000       9.724   15 
+     30000        6000.00      39.347      -5.575      33.772   5.98 0.071 0.750 0.295 1.498     356.975     400.000       8.122   15 
+     40000        8000.00      38.046       0.193      38.239   9.52 0.000   NaN   NaN 2.886     345.177     400.000      11.915   15 
+     50000       10000.00      39.757       1.616      41.373   6.42 0.143 0.333 0.212 3.029     360.693     400.000       9.028   15 
+     60000       12000.00      41.463       4.477      45.940  11.78 0.000   NaN   NaN 2.334     376.169     400.000      15.430   15 
+     70000       14000.00      47.105      -1.445      45.660   8.44 0.143 0.333 0.152 2.233     427.360     400.000      11.963   15 
+     80000       16000.00      38.683       9.672      48.355   6.84 0.000   NaN   NaN 2.360     350.951     400.000      10.853   15 
+     90000       18000.00      33.856      -4.731      29.125   9.58 0.143 0.000 0.136 0.740     307.157     400.000      12.799   15 
+    100000       20000.00      44.283      16.364      60.648   6.44 0.000   NaN   NaN 2.194     401.763     400.000      11.501   15 
+    110000       22000.00      38.488       2.959      41.447   8.67 0.000   NaN   NaN 1.271     349.182     390.000      13.019   15 
+    120000       24000.00      36.255      -2.664      33.591  10.13 0.000   NaN   NaN 1.547     328.922     390.000      14.059   15 
+    130000       26000.00      44.960       1.264      46.224   5.73 0.000   NaN   NaN 2.881     407.901     390.000       9.056   15 
+    140000       28000.00      35.926      12.038      47.964   8.36 0.000 1.000 0.182 2.417     325.936     390.000       9.600   15 
+    150000       30000.00      38.802     -13.241      25.561   5.80 0.000 1.000 0.364 1.288     352.028     390.000       8.796   15 
+    160000       32000.00      41.675      -3.951      37.724   5.74 0.071 0.750 0.250 1.301     378.095     390.000       7.375   15 
+    170000       34000.00      43.552      -6.246      37.307   6.67 0.071 0.667 0.227 2.872     395.130     390.000      10.465   15 
+    180000       36000.00      40.977       7.867      48.844   5.92 0.000   NaN   NaN 1.877     371.761     390.000       8.081   15 
+    190000       38000.00      39.509      -6.149      33.360   6.43 0.000   NaN   NaN 1.748     358.446     390.000      10.580   15 
+    200000       40000.00      32.587      -6.456      26.132   5.37 0.071 0.800 0.418 1.450     295.647     390.000       8.074   15 
+    210000       42000.00      46.225      -8.000      38.225   6.25 0.000 1.000 0.398 3.101     419.381     380.000       8.053   15 
+    220000       44000.00      34.296      10.447      44.743   6.82 0.000   NaN   NaN 2.160     311.147     380.000       9.406   15 
+    230000       46000.00      41.634       5.567      47.201   5.12 0.143 0.600 0.373 1.861     377.722     380.000       8.037   15 
+    240000       48000.00      36.850       3.643      40.493   8.71 0.071 0.000 0.136 1.880     334.320     380.000      13.346   15 
+    250000       50000.00      32.745       1.473      34.218   8.82 0.071 0.000 0.136 1.632     297.082     380.000      12.313   15 
+    260000       52000.00      38.917      -1.103      37.815   5.45 0.000 1.000 0.227 1.312     353.079     380.000      10.156   15 
+    270000       54000.00      38.756      -6.373      32.384   4.49 0.000 1.000 0.379 1.696     351.618     380.000       8.734   15 
+    280000       56000.00      32.837      -6.065      26.772   3.63 0.143 0.667 0.515 1.565     297.915     380.000       8.161   15 
+    290000       58000.00      38.574       6.277      44.851  11.03 0.000 1.000 0.136 2.685     349.962     380.000      14.117   15 
+    300000       60000.00      30.565       2.719      33.284  10.33 0.071 0.000 0.182 2.329     277.299     380.000      14.191   15 
+    310000       62000.00      36.373     -13.628      22.745   5.62 0.071 0.833 0.348 3.696     329.992     370.000       8.550   15 
+    320000       64000.00      32.368       2.119      34.487   9.01 0.071 0.667 0.182 1.846     293.662     370.000      11.702   15 
+    330000       66000.00      42.889       6.009      48.897   8.34 0.000 1.000 0.182 3.234     389.107     370.000      10.755   15 
+    340000       68000.00      39.968      -0.864      39.105   6.29 0.071 0.667 0.182 2.029     362.613     370.000       9.937   15 
+    350000       70000.00      28.279       9.934      38.213   5.32 0.071 0.667 0.273 1.480     256.565     370.000       8.203   15 
+    360000       72000.00      26.215     -12.034      14.181   5.45 0.071 0.750 0.205 1.201     237.832     370.000       9.040   15 
+    370000       74000.00      35.942      -0.985      34.957   8.99 0.071 0.000 0.182 2.502     326.081     370.000      12.852   15 
+    380000       76000.00      40.763      -4.470      36.293   6.46 0.071 0.500 0.159 1.619     369.824     370.000       8.537   15 
+    390000       78000.00      33.472      -5.403      28.069   6.42 0.214 0.571 0.286 1.345     303.679     370.000       8.084   15 
+    400000       80000.00      32.169       7.918      40.087   6.23 0.000 1.000 0.227 2.248     291.852     370.000      10.808   15 
+    410000       82000.00      41.293     -12.435      28.859   8.58 0.143 0.333 0.152 1.568     374.636     360.000      10.786   15 
+    420000       84000.00      38.736      -0.133      38.603  10.79 0.000   NaN   NaN 2.234     351.434     360.000      14.063   15 
+    430000       86000.00      36.317      -1.533      34.784   6.82 0.000 1.000 0.136 3.044     329.487     360.000      10.356   15 
+    440000       88000.00      33.924     -12.690      21.234   4.71 0.000 1.000 0.439 1.874     307.772     360.000       8.310   15 
+    450000       90000.00      27.014       1.053      28.067   6.11 0.000   NaN   NaN 3.090     245.084     360.000       9.887   15 
+    460000       92000.00      39.711       8.239      47.950   9.05 0.000   NaN   NaN 1.177     360.277     360.000      13.665   15 
+    470000       94000.00      37.680      -7.959      29.720  11.78 0.000 1.000 0.205 1.643     341.850     360.000      14.586   15 
+    480000       96000.00      36.231     -17.119      19.112   6.23 0.143 0.667 0.455 2.301     328.708     360.000       7.798   15 
+    490000       98000.00      33.104      -9.576      23.528   6.30 0.143 0.333 0.152 1.295     300.338     360.000      11.533   15 
+    500000      100000.00      32.669     -12.050      20.619   6.11 0.000 1.000 0.579 1.872     296.390     360.000       7.432   15 
+    510000      102000.00      35.759      -1.980      33.778   5.63 0.071 0.667 0.545 1.862     324.421     350.000       8.097   15 
+    520000      104000.00      36.591      -8.242      28.348   6.08 0.071 0.833 0.280 1.835     331.971     350.000       8.073   15 
+    530000      106000.00      34.502      -4.047      30.455  11.82 0.000   NaN   NaN 2.843     313.020     350.000      15.835   15 
+    540000      108000.00      31.948      -2.734      29.213   5.17 0.071 0.800 0.309 1.369     289.848     350.000       8.003   15 
+    550000      110000.00      41.263      -9.431      31.831   7.42 0.071 0.750 0.273 1.834     374.358     350.000      12.086   15 
+    560000      112000.00      29.385       4.321      33.706   6.58 0.000 1.000 0.333 1.862     266.591     350.000       7.656   15 
+    570000      114000.00      42.778      -5.236      37.542   7.15 0.000 1.000 0.250 2.237     388.109     350.000      11.119   15 
+    580000      116000.00      27.213       0.718      27.931   6.93 0.000   NaN   NaN 1.204     246.893     350.000      11.081   15 
+    590000      118000.00      34.909       3.509      38.418   6.92 0.071 0.500 0.182 4.033     316.709     350.000       9.180   15 
+    600000      120000.00      36.280     -12.735      23.545   5.87 0.143 0.600 0.345 1.555     329.151     350.000       8.023   15 
+    610000      122000.00      30.281      -6.898      23.384   5.47 0.143 0.333 0.333 3.156     274.728     350.000       9.543   15 
+    620000      124000.00      37.303      -4.195      33.108   4.77 0.071 0.667 0.364 2.019     338.435     350.000       9.575   15 
+    630000      126000.00      43.223      -6.428      36.795   6.55 0.071 0.500 0.182 0.863     392.143     350.000       9.256   15 
+    640000      128000.00      42.312      -5.569      36.743   6.96 0.000 1.000 0.303 3.214     383.875     350.000       7.656   15 
+    650000      130000.00      33.510     -11.043      22.467   4.07 0.143 0.667 0.379 2.566     304.016     350.000       8.059   15 
+    660000      132000.00      25.507      -2.173      23.333   8.09 0.071 0.000 0.182 1.361     231.410     350.000      11.598   15 
+    670000      134000.00      29.681      -3.211      26.470   9.57 0.071 0.500 0.136 1.630     269.282     350.000      12.650   15 
+    680000      136000.00      28.274      -4.632      23.641   6.68 0.071 0.500 0.227 1.426     256.512     350.000      10.518   15 
+    690000      138000.00      32.431     -14.148      18.284   4.37 0.214 0.400 0.182 0.886     294.234     350.000       9.362   15 
+    700000      140000.00      32.381     -17.155      15.226   3.39 0.286 0.556 0.444 3.628     293.775     350.000       7.501   15 
+    710000      142000.00      33.820     -17.487      16.334   4.75 0.071 0.667 0.303 1.509     306.835     340.000       8.880   15 
+    720000      144000.00      33.662     -10.686      22.976   7.21 0.071 0.000 0.136 1.724     305.396     340.000      10.424   15 
+    730000      146000.00      37.844      -9.212      28.632   5.77 0.000 1.000 0.242 2.297     343.344     340.000       9.050   15 
+    740000      148000.00      40.326      -3.084      37.242   4.85 0.143 0.333 0.152 2.152     365.863     340.000       9.437   15 
+    750000      150000.00      42.734     -11.559      31.176   4.86 0.071 0.667 0.394 1.320     387.709     340.000       7.772   15 
+    760000      152000.00      31.195     -22.098       9.096   5.42 0.071 0.800 0.182 2.082     283.014     340.000       8.862   15 
+    770000      154000.00      30.972       3.320      34.292   3.54 0.286 0.429 0.312 2.901     280.995     340.000       7.675   15 
+    780000      156000.00      40.632     -17.945      22.687   5.22 0.071 0.875 0.455 2.564     368.631     340.000       7.089   15 
+    790000      158000.00      34.019     -29.361       4.658   5.60 0.429 0.400 0.309 1.312     308.639     340.000       6.944   15 
+    800000      160000.00      32.325       0.297      32.622   8.71 0.000 1.000 0.227 1.976     293.267     340.000      12.155   15 
+    810000      162000.00      28.157      -0.828      27.328   7.96 0.143 0.000 0.159 1.981     255.453     330.000      10.782   15 
+    820000      164000.00      35.270     -14.977      20.294   5.53 0.143 0.333 0.152 2.353     319.992     330.000      10.053   15 
+    830000      166000.00      35.146      -2.461      32.684   7.40 0.000 1.000 0.341 2.315     318.859     330.000       7.865   15 
+    840000      168000.00      32.371      -5.375      26.996   8.83 0.000   NaN   NaN 2.679     293.685     330.000      11.099   15 
+    850000      170000.00      35.862     -12.008      23.854   5.57 0.143 0.600 0.400 1.716     325.363     330.000       8.043   15 
+    860000      172000.00      46.365      -8.962      37.403   5.83 0.071 0.875 0.449 2.589     420.652     330.000       7.231   15 
+    870000      174000.00      34.987     -10.781      24.206   6.96 0.143 0.333 0.182 1.342     317.421     330.000      10.579   15 
+    880000      176000.00      33.310     -18.254      15.056   4.87 0.143 0.714 0.351 3.959     302.208     330.000       7.613   15 
+    890000      178000.00      39.213      -6.197      33.016   5.40 0.143 0.667 0.288 1.774     355.761     330.000       8.750   15 
+    900000      180000.00      37.453      -7.565      29.888   6.28 0.071 0.750 0.375 2.226     339.793     330.000       7.710   15 
+    910000      182000.00      26.193     -10.766      15.427  10.79 0.000   NaN   NaN 2.101     237.639     320.000      14.093   15 
+    920000      184000.00      27.989     -14.520      13.469   4.83 0.000 1.000 0.355 2.143     253.928     320.000       7.476   15 
+    930000      186000.00      32.052     -14.120      17.932   5.40 0.214 0.400 0.209 1.284     290.794     320.000       8.529   15 
+    940000      188000.00      33.973     -16.740      17.233   4.02 0.071 0.889 0.333 2.314     308.217     320.000       7.369   15 
+    950000      190000.00      29.448     -26.104       3.344   4.53 0.143 0.778 0.399 2.036     267.164     320.000       7.222   15 
+    960000      192000.00      38.233     -26.458      11.775   7.98 0.286 0.429 0.169 1.113     346.872     320.000      11.753   15 
+    970000      194000.00      25.477     -22.149       3.328   3.80 0.143 0.500 0.477 1.608     231.145     320.000       7.815   15 
+    980000      196000.00      33.561     -15.471      18.090   4.06 0.214 0.700 0.405 2.113     304.485     320.000       8.328   15 
+    990000      198000.00      28.896      -5.556      23.340   4.71 0.071 0.800 0.309 2.566     262.155     320.000       7.095   15 
+   1000000      200000.00      33.730     -20.890      12.840   5.99 0.071 0.857 0.234 2.897     306.015     320.000       7.287   15