Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

[unres.git] / examples / unres / new / REMD / with_constrains / Berendsen / ff_gab / 1L2Y_REMD_GB014.stat

diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB014.stat b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB014.stat
new file mode 100644 (file)
index 0000000..9cf6ce2
--- /dev/null
+++ b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD_GB014.stat
@@ -0,0 +1,101 @@
+         0           0.00      54.358     671.758     726.117   0.00 1.000 0.000 0.308 8.653     493.167     390.000       7.001   14 
+     10000        2000.00      37.366      -8.565      28.801   6.60 0.071 0.500 0.227 1.067     339.007     390.000      10.508   14 
+     20000        4000.00      37.656       6.780      44.436   7.58 0.071 0.000 0.182 2.160     341.633     390.000      11.076   14 
+     30000        6000.00      36.078      -2.116      33.961   5.85 0.286 0.500 0.239 1.956     327.315     390.000       9.045   14 
+     40000        8000.00      32.972      -3.397      29.575   7.10 0.071 0.857 0.396 1.059     299.135     390.000       9.723   14 
+     50000       10000.00      37.051       0.609      37.660   9.19 0.000   NaN   NaN 2.092     336.149     390.000      12.405   14 
+     60000       12000.00      43.481       4.302      47.782   4.54 0.214 0.250 0.284 1.336     394.478     390.000       8.496   14 
+     70000       14000.00      39.499      -0.492      39.007   9.62 0.000 1.000 0.227 0.567     358.355     390.000      12.611   14 
+     80000       16000.00      33.960       1.627      35.587   5.47 0.071 0.000 0.182 1.225     308.102     390.000       9.648   14 
+     90000       18000.00      44.261      -8.025      36.236   5.70 0.000 1.000 0.330 1.914     401.561     390.000       8.052   14 
+    100000       20000.00      48.391       3.810      52.202   5.51 0.071 0.667 0.197 3.220     439.032     390.000       8.354   14 
+    110000       22000.00      38.547      12.335      50.882   5.01 0.071 0.800 0.255 2.433     349.718     400.000       7.240   14 
+    120000       24000.00      44.957      16.826      61.783   5.94 0.000   NaN   NaN 2.548     407.873     400.000       9.609   14 
+    130000       26000.00      47.726       0.619      48.345   6.33 0.071 0.857 0.286 4.481     432.998     400.000       7.657   14 
+    140000       28000.00      40.158      -7.074      33.085   4.69 0.143 0.714 0.351 2.914     364.338     400.000       7.991   14 
+    150000       30000.00      34.151      -5.066      29.085   6.12 0.143 0.600 0.391 1.813     309.836     400.000       8.167   14 
+    160000       32000.00      35.310       0.774      36.085   5.16 0.000 1.000 0.727 1.842     320.352     400.000       8.873   14 
+    170000       34000.00      37.826      -8.709      29.117   8.25 0.000   NaN   NaN 1.127     343.176     400.000      11.842   14 
+    180000       36000.00      35.712       8.650      44.363   6.57 0.143 0.333 0.197 1.858     324.001     400.000       7.888   14 
+    190000       38000.00      41.942       7.240      49.182   8.12 0.000 1.000 0.182 1.964     380.516     400.000      11.977   14 
+    200000       40000.00      39.881       8.485      48.367   4.90 0.000 1.000 0.182 1.714     361.823     400.000       8.680   14 
+    210000       42000.00      49.018       9.145      58.163   4.82 0.214 0.400 0.155 2.288     444.718     390.000       8.401   14 
+    220000       44000.00      41.538       2.497      44.035   7.40 0.000 1.000 0.182 1.573     376.857     390.000      10.761   14 
+    230000       46000.00      26.200      11.239      37.440   7.94 0.071 0.500 0.159 2.555     237.702     390.000      11.913   14 
+    240000       48000.00      43.127       0.700      43.827   5.60 0.000   NaN   NaN 2.463     391.271     390.000      10.311   14 
+    250000       50000.00      44.318       0.272      44.590   7.30 0.000 1.000 0.182 1.529     402.079     390.000       9.671   14 
+    260000       52000.00      35.022       4.142      39.164   4.50 0.000 1.000 0.136 0.981     317.739     390.000       8.904   14 
+    270000       54000.00      37.657       6.595      44.252   9.47 0.071 0.000 0.182 1.316     341.641     390.000      13.400   14 
+    280000       56000.00      42.153      12.580      54.733   6.91 0.286 0.556 0.212 2.734     382.430     390.000       9.813   14 
+    290000       58000.00      37.199       0.268      37.467   8.45 0.000   NaN   NaN 2.985     337.488     390.000      11.561   14 
+    300000       60000.00      30.675       7.180      37.856   6.92 0.143 0.600 0.318 2.289     278.302     390.000       8.864   14 
+    310000       62000.00      43.116      -5.063      38.054   6.29 0.071 0.667 0.515 1.026     391.174     400.000       8.792   14 
+    320000       64000.00      31.754     -11.864      19.890   5.78 0.071 0.833 0.250 0.700     288.088     400.000       8.102   14 
+    330000       66000.00      34.775      -0.359      34.416   5.91 0.071 0.667 0.258 0.932     315.499     400.000       7.932   14 
+    340000       68000.00      32.792       2.246      35.038   5.45 0.143 0.667 0.182 2.596     297.508     400.000       8.026   14 
+    350000       70000.00      40.775      -8.322      32.453   4.46 0.000 1.000 0.273 3.091     369.932     400.000       7.381   14 
+    360000       72000.00      42.652      13.881      56.534   8.45 0.071 0.667 0.364 1.429     386.965     400.000      10.226   14 
+    370000       74000.00      37.822      -1.940      35.882  11.36 0.071 0.500 0.227 1.357     343.143     400.000      14.479   14 
+    380000       76000.00      38.236       6.155      44.391  11.20 0.000   NaN   NaN 1.767     346.898     400.000      14.273   14 
+    390000       78000.00      33.414       3.473      36.887   9.52 0.071 0.000 0.182 0.920     303.150     400.000      13.352   14 
+    400000       80000.00      42.828      13.765      56.593   6.49 0.000 1.000 0.636 1.831     388.556     400.000       9.635   14 
+    410000       82000.00      39.254       0.772      40.026   7.26 0.000 1.000 0.159 1.896     356.135     390.000       9.611   14 
+    420000       84000.00      30.312      -9.380      20.932   7.20 0.071 0.000 0.227 1.421     275.007     390.000      10.154   14 
+    430000       86000.00      41.296       4.501      45.797   7.63 0.000 1.000 0.273 2.035     374.655     390.000       9.809   14 
+    440000       88000.00      36.752      16.494      53.246   8.18 0.071 0.000 0.136 1.837     333.432     390.000      12.381   14 
+    450000       90000.00      37.189       6.270      43.458   5.22 0.143 0.667 0.205 2.443     337.397     390.000       8.737   14 
+    460000       92000.00      33.269       5.881      39.150   4.63 0.143 0.333 0.152 1.157     301.833     390.000       7.973   14 
+    470000       94000.00      41.013       3.844      44.857   5.25 0.143 0.333 0.394 1.547     372.091     390.000       8.432   14 
+    480000       96000.00      38.356      -8.336      30.020   9.09 0.214 0.000 0.152 2.035     347.982     390.000      13.193   14 
+    490000       98000.00      40.312       8.681      48.994   8.46 0.000 1.000 0.273 1.624     365.733     390.000      10.711   14 
+    500000      100000.00      42.772       0.927      43.698   8.03 0.000 1.000 0.227 0.962     388.049     390.000      10.687   14 
+    510000      102000.00      43.932       3.319      47.251   9.31 0.000   NaN   NaN 1.840     398.569     380.000      12.887   14 
+    520000      104000.00      36.508       4.396      40.904   6.81 0.071 0.667 0.182 2.998     331.223     380.000       8.407   14 
+    530000      106000.00      36.592       9.973      46.565   6.58 0.000   NaN   NaN 1.575     331.982     380.000       9.886   14 
+    540000      108000.00      35.483       3.860      39.344   8.25 0.071 0.750 0.239 1.036     321.923     380.000      10.277   14 
+    550000      110000.00      35.167       0.587      35.753   7.57 0.143 0.333 0.152 2.181     319.050     380.000      10.642   14 
+    560000      112000.00      42.571       3.116      45.687   5.75 0.071 0.000 0.136 2.259     386.228     380.000       9.308   14 
+    570000      114000.00      45.962       0.958      46.920   5.24 0.071 0.667 0.227 2.079     416.987     380.000       8.650   14 
+    580000      116000.00      32.118      -7.186      24.932  11.55 0.071 0.000 0.182 2.322     291.389     380.000      14.825   14 
+    590000      118000.00      31.323      14.447      45.771   6.33 0.000 1.000 0.182 1.703     284.180     380.000       9.890   14 
+    600000      120000.00      39.549      -7.890      31.659   5.22 0.214 0.667 0.333 3.352     358.805     380.000       7.692   14 
+    610000      122000.00      41.366       1.282      42.647   7.97 0.071 0.000 0.136 1.469     375.290     370.000      11.866   14 
+    620000      124000.00      36.852      -5.724      31.128   9.76 0.071 0.000 0.136 1.703     334.342     370.000      12.409   14 
+    630000      126000.00      36.121      -5.361      30.760   8.69 0.071 0.750 0.182 1.826     327.711     370.000      10.867   14 
+    640000      128000.00      35.968      -2.363      33.604   6.02 0.143 0.800 0.277 2.354     326.316     370.000       9.175   14 
+    650000      130000.00      34.949      -5.591      29.359   5.63 0.143 0.667 0.189 1.877     317.080     370.000       8.203   14 
+    660000      132000.00      43.375     -20.560      22.816   6.54 0.071 0.667 0.227 1.826     393.524     370.000       8.318   14 
+    670000      134000.00      29.565       7.622      37.187   6.29 0.000 1.000 0.288 4.556     268.224     370.000       8.409   14 
+    680000      136000.00      30.356     -12.984      17.373   5.87 0.000 1.000 0.415 1.845     275.407     370.000       7.365   14 
+    690000      138000.00      37.174      -2.444      34.730   8.94 0.071 0.667 0.167 2.899     337.264     370.000      10.999   14 
+    700000      140000.00      33.083      -8.243      24.841   4.96 0.071 0.750 0.398 2.015     300.148     370.000       8.836   14 
+    710000      142000.00      36.980      -2.503      34.477   4.84 0.071 0.857 0.442 2.761     335.502     360.000       7.367   14 
+    720000      144000.00      37.369     -12.002      25.367   4.24 0.286 0.200 0.318 2.197     339.031     360.000       8.030   14 
+    730000      146000.00      33.727       1.987      35.714   7.96 0.000   NaN   NaN 2.690     305.992     360.000      11.579   14 
+    740000      148000.00      40.150     -11.157      28.993   4.13 0.214 0.250 0.239 2.804     364.260     360.000       8.918   14 
+    750000      150000.00      41.339      10.642      51.981   5.63 0.000 1.000 0.250 3.343     375.053     360.000       8.345   14 
+    760000      152000.00      38.853      -3.021      35.832   6.43 0.143 0.600 0.264 2.322     352.494     360.000       8.492   14 
+    770000      154000.00      41.392      -5.326      36.067   4.81 0.214 0.250 0.261 1.898     375.531     360.000       9.312   14 
+    780000      156000.00      42.090      -2.653      39.438   7.34 0.071 0.500 0.159 0.958     381.866     360.000      12.034   14 
+    790000      158000.00      32.874      -5.331      27.544   5.07 0.214 0.400 0.282 1.759     298.251     360.000       8.342   14 
+    800000      160000.00      36.598     -10.048      26.550  12.45 0.071 0.000 0.136 1.470     332.033     360.000      16.024   14 
+    810000      162000.00      36.784     -11.996      24.789   5.40 0.071 0.800 0.364 1.141     333.728     360.000       8.101   14 
+    820000      164000.00      42.594       1.775      44.368   4.67 0.214 0.250 0.330 3.367     386.431     360.000       8.500   14 
+    830000      166000.00      45.638      -7.645      37.994   6.78 0.071 0.000 0.136 4.418     414.054     360.000       9.399   14 
+    840000      168000.00      35.873       4.827      40.700  10.27 0.071 0.000 0.136 1.907     325.459     360.000      13.632   14 
+    850000      170000.00      30.474       3.330      33.803   5.51 0.071 0.500 0.205 1.710     276.473     360.000       8.385   14 
+    860000      172000.00      40.332       2.361      42.693   7.35 0.143 0.714 0.182 1.993     365.912     360.000      11.074   14 
+    870000      174000.00      44.064      -3.806      40.258   5.25 0.143 0.600 0.245 1.812     399.775     360.000       7.932   14 
+    880000      176000.00      34.588     -11.011      23.577   5.29 0.071 0.750 0.307 2.046     313.804     360.000       8.278   14 
+    890000      178000.00      39.699       6.990      46.689   8.23 0.071 0.750 0.170 3.372     360.167     360.000      12.377   14 
+    900000      180000.00      35.925      -6.570      29.355   5.65 0.214 0.667 0.278 1.876     325.934     360.000       7.196   14 
+    910000      182000.00      32.870      -0.810      32.059   6.09 0.143 0.600 0.227 1.361     298.211     380.000       8.666   14 
+    920000      184000.00      37.276       8.764      46.040   6.74 0.143 0.333 0.167 2.509     338.189     380.000       9.617   14 
+    930000      186000.00      38.287       2.040      40.328   8.16 0.000   NaN   NaN 1.358     347.362     380.000      12.348   14 
+    940000      188000.00      41.446       0.401      41.847   6.36 0.214 0.250 0.148 2.255     376.019     380.000       8.500   14 
+    950000      190000.00      40.060       5.665      45.725   7.77 0.000 1.000 0.212 2.331     363.449     380.000      11.160   14 
+    960000      192000.00      34.335       2.391      36.726   5.79 0.286 0.000 0.148 2.906     311.505     380.000      10.558   14 
+    970000      194000.00      48.219       7.045      55.265  10.06 0.143 0.333 0.152 1.442     437.470     380.000      13.980   14 
+    980000      196000.00      35.509       4.914      40.423   5.55 0.000 1.000 0.282 1.108     322.155     380.000       7.849   14 
+    990000      198000.00      38.678      10.738      49.415   8.84 0.143 0.600 0.182 2.034     350.905     380.000      11.986   14 
+   1000000      200000.00      35.342      10.129      45.470  10.04 0.000 1.000 0.273 2.336     320.638     380.000      12.380   14