Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

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

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
new file mode 100644 (file)
index 0000000..c1a8e0d
--- /dev/null
+++ b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB014.stat
@@ -0,0 +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        6000.00      42.267       2.449      44.716   8.43 0.071 0.000 0.136 2.594     383.466     390.000      12.726   14 
+     40000        8000.00      34.156       9.040      43.196   5.35 0.071 0.667 0.288 1.903     309.882     390.000       9.635   14 
+     50000       10000.00      43.133       1.453      44.587   5.62 0.000   NaN   NaN 1.281     391.329     390.000       9.512   14 
+     60000       12000.00      48.641      -3.265      45.376   6.91 0.071 0.750 0.284 1.120     441.295     390.000       7.855   14 
+     70000       14000.00      37.305       3.207      40.512   6.70 0.000   NaN   NaN 0.850     338.447     390.000       8.837   14 
+     80000       16000.00      38.675       0.303      38.978   6.23 0.000 1.000 0.500 3.865     350.884     390.000       9.338   14 
+     90000       18000.00      42.209       7.949      50.158   5.25 0.000   NaN   NaN 1.673     382.944     390.000       9.443   14 
+    100000       20000.00      45.242      15.789      61.032  10.00 0.071 0.000 0.136 2.890     410.460     390.000      13.230   14 
+    110000       22000.00      42.147       5.246      47.392   9.01 0.071 0.000 0.136 1.405     382.375     400.000      13.121   14 
+    120000       24000.00      43.177       5.128      48.305   6.09 0.000 1.000 0.193 0.701     391.720     400.000       8.382   14 
+    130000       26000.00      45.454       3.455      48.908   4.78 0.000 1.000 0.318 1.078     412.378     400.000       8.397   14 
+    140000       28000.00      44.701      -0.091      44.610   6.13 0.143 0.714 0.364 1.973     405.553     400.000       7.797   14 
+    150000       30000.00      40.482      -0.144      40.338   5.24 0.000 1.000 0.455 2.028     367.273     400.000       9.412   14 
+    160000       32000.00      38.117      13.012      51.129   8.21 0.000   NaN   NaN 1.602     345.820     400.000      13.199   14 
+    170000       34000.00      36.914      -7.148      29.766   5.82 0.286 0.333 0.523 0.963     334.902     400.000       8.729   14 
+    180000       36000.00      40.428       3.124      43.552   9.78 0.000   NaN   NaN 1.696     366.784     400.000      12.272   14 
+    190000       38000.00      39.399      12.610      52.009   9.09 0.000   NaN   NaN 2.418     357.446     400.000      11.232   14 
+    200000       40000.00      39.142       1.053      40.194   5.91 0.071 0.667 0.561 4.492     355.112     400.000       8.965   14 
+    210000       42000.00      50.440       8.439      58.879   5.93 0.071 0.500 0.159 3.476     457.622     390.000      10.351   14 
+    220000       44000.00      45.699       4.986      50.685   9.18 0.071 0.000 0.136 2.219     414.603     390.000      13.424   14 
+    230000       46000.00      32.871      -3.181      29.690   8.03 0.000 1.000 0.477 1.324     298.222     390.000      10.112   14 
+    240000       48000.00      42.200      16.948      59.148   7.10 0.143 0.500 0.227 5.228     382.863     390.000       9.568   14 
+    250000       50000.00      43.964      -7.472      36.492   6.32 0.000 1.000 0.432 2.190     398.864     390.000       9.735   14 
+    260000       52000.00      40.915       2.139      43.055   7.63 0.000   NaN   NaN 1.295     371.204     390.000      11.126   14 
+    270000       54000.00      37.957      -8.088      29.869   6.21 0.000 1.000 0.341 2.467     344.364     390.000      10.394   14 
+    280000       56000.00      42.485      -6.317      36.167   7.91 0.071 0.800 0.173 1.748     385.443     390.000       9.832   14 
+    290000       58000.00      37.318       8.542      45.861   7.64 0.143 0.500 0.182 1.082     338.572     390.000      11.320   14 
+    300000       60000.00      40.134      -5.679      34.455   8.31 0.000 1.000 0.227 1.193     364.115     390.000      11.995   14 
+    310000       62000.00      42.816      -3.768      39.048   6.64 0.143 0.667 0.530 2.239     388.447     380.000       7.798   14 
+    320000       64000.00      30.851      -6.588      24.264   7.18 0.071 0.750 0.170 1.212     279.899     380.000      11.269   14 
+    330000       66000.00      34.010     -11.842      22.168   6.17 0.000 1.000 0.386 1.759     308.559     380.000       9.008   14 
+    340000       68000.00      35.971       6.679      42.650   6.40 0.071 0.000 0.136 1.992     326.343     380.000       9.426   14 
+    350000       70000.00      34.734       7.883      42.617   5.99 0.000 1.000 0.682 0.296     315.123     380.000       9.778   14 
+    360000       72000.00      39.885       4.208      44.093   6.13 0.000 1.000 0.182 2.885     361.857     380.000      10.680   14 
+    370000       74000.00      37.440     -10.891      26.549   8.16 0.071 0.750 0.239 0.613     339.676     380.000      11.729   14 
+    380000       76000.00      35.888      -0.623      35.265   7.34 0.000   NaN   NaN 2.693     325.594     380.000      11.770   14 
+    390000       78000.00      30.438       4.793      35.231   6.80 0.000 1.000 0.682 1.954     276.148     380.000       9.212   14 
+    400000       80000.00      39.001       1.081      40.081   7.20 0.214 0.000 0.167 1.205     353.834     380.000      10.901   14 
+    410000       82000.00      30.970      -8.090      22.879   4.57 0.214 0.500 0.447 1.564     280.973     370.000       8.245   14 
+    420000       84000.00      31.740       6.378      38.118   8.99 0.000   NaN   NaN 1.847     287.958     370.000      10.569   14 
+    430000       86000.00      29.899      -3.367      26.532   5.06 0.143 0.500 0.250 1.395     271.259     370.000       9.300   14 
+    440000       88000.00      36.104      -0.170      35.934   6.19 0.071 0.833 0.409 2.323     327.558     370.000       8.807   14 
+    450000       90000.00      37.794      -4.420      33.374  10.19 0.000   NaN   NaN 1.983     342.889     370.000      13.832   14 
+    460000       92000.00      35.231      -8.516      26.715   7.74 0.071 0.500 0.159 1.537     319.635     370.000      11.569   14 
+    470000       94000.00      41.393      -1.674      39.719  10.50 0.000 1.000 0.167 2.559     375.542     370.000      13.035   14 
+    480000       96000.00      38.999      -4.917      34.082   5.90 0.000 1.000 0.364 2.743     353.821     370.000       9.381   14 
+    490000       98000.00      39.679       5.814      45.493   7.51 0.000 1.000 0.197 2.473     359.986     370.000      11.057   14 
+    500000      100000.00      43.480       4.035      47.515   5.24 0.143 0.333 0.182 2.577     394.477     370.000       9.792   14 
+    510000      102000.00      39.905       6.091      45.997   5.13 0.000 1.000 0.409 1.550     362.042     360.000       9.357   14 
+    520000      104000.00      37.038       5.010      42.048   5.13 0.143 0.600 0.255 1.167     336.026     360.000       8.097   14 
+    530000      106000.00      35.738      -5.148      30.590   5.45 0.071 0.667 0.333 2.401     324.231     360.000       8.247   14 
+    540000      108000.00      36.976     -23.245      13.731   4.43 0.357 0.500 0.373 1.089     335.468     360.000       7.649   14 
+    550000      110000.00      32.255       1.060      33.314   7.40 0.071 0.000 0.227 2.309     292.630     360.000      11.823   14 
+    560000      112000.00      37.029       8.289      45.318   6.60 0.071 0.500 0.159 2.735     335.950     360.000      10.812   14 
+    570000      114000.00      44.383       9.615      53.998   7.00 0.000 1.000 0.470 3.069     402.661     360.000       9.095   14 
+    580000      116000.00      30.815       0.936      31.751   5.76 0.000 1.000 0.205 1.772     279.567     360.000       9.914   14 
+    590000      118000.00      29.787       3.044      32.831   8.59 0.071 0.000 0.182 1.791     270.244     360.000      11.992   14 
+    600000      120000.00      40.305      -4.092      36.213   6.52 0.143 0.333 0.152 2.057     365.667     360.000       8.165   14 
+    610000      122000.00      41.914      11.713      53.627   6.80 0.000   NaN   NaN 1.151     380.266     400.000      12.035   14 
+    620000      124000.00      44.018      -3.819      40.198   5.63 0.000   NaN   NaN 1.342     399.350     400.000       9.386   14 
+    630000      126000.00      37.052       7.206      44.258   9.05 0.000   NaN   NaN 2.423     336.156     400.000      13.765   14 
+    640000      128000.00      47.990       0.724      48.714   6.21 0.000   NaN   NaN 1.526     435.393     400.000      10.908   14 
+    650000      130000.00      44.072       3.084      47.156   6.71 0.000   NaN   NaN 3.347     399.846     400.000      10.763   14 
+    660000      132000.00      44.529       1.608      46.137   8.09 0.071 0.667 0.182 0.927     403.986     400.000      11.602   14 
+    670000      134000.00      36.726       3.455      40.181   8.55 0.071 0.000 0.136 1.680     333.195     400.000      11.895   14 
+    680000      136000.00      36.636      -4.352      32.284   8.84 0.143 0.000 0.136 1.539     332.383     400.000      13.173   14 
+    690000      138000.00      40.492      12.244      52.736   6.61 0.000   NaN   NaN 1.376     367.362     400.000      11.272   14 
+    700000      140000.00      33.997       1.299      35.296   8.00 0.000 1.000 0.182 2.514     308.435     400.000      11.776   14 
+    710000      142000.00      48.296      -0.482      47.814  10.24 0.071 0.000 0.136 1.240     438.165     390.000      14.117   14 
+    720000      144000.00      36.554      -3.049      33.504  12.26 0.000   NaN   NaN 1.149     331.636     390.000      16.060   14 
+    730000      146000.00      39.843      -3.801      36.043   6.69 0.000 1.000 0.375 1.350     361.477     390.000       7.547   14 
+    740000      148000.00      46.164      12.595      58.760   6.70 0.000 1.000 0.205 2.322     418.828     390.000       9.035   14 
+    750000      150000.00      41.427       1.296      42.723   5.24 0.000 1.000 0.545 3.320     375.846     390.000       9.562   14 
+    760000      152000.00      45.944       7.282      53.226   7.83 0.071 0.500 0.136 2.560     416.828     390.000      11.925   14 
+    770000      154000.00      48.049      10.010      58.059   9.85 0.000   NaN   NaN 2.552     435.921     390.000      13.532   14 
+    780000      156000.00      43.682      -2.025      41.657   6.29 0.000   NaN   NaN 1.194     396.303     390.000      10.093   14 
+    790000      158000.00      35.683      -2.324      33.359   9.09 0.000   NaN   NaN 0.854     323.731     390.000      12.928   14 
+    800000      160000.00      36.668       0.049      36.716   7.72 0.071 0.500 0.205 0.942     332.667     390.000      11.818   14 
+    810000      162000.00      38.264      -3.954      34.309   5.97 0.143 0.600 0.173 1.662     347.149     380.000       8.365   14 
+    820000      164000.00      43.631      -1.656      41.975  11.63 0.071 0.500 0.159 3.146     395.841     380.000      14.118   14 
+    830000      166000.00      44.381      -5.076      39.305   7.41 0.000 1.000 0.182 2.095     402.644     380.000      10.964   14 
+    840000      168000.00      39.517       8.064      47.582   6.18 0.000 1.000 0.773 2.231     358.523     380.000       9.081   14 
+    850000      170000.00      30.892      -6.160      24.732   6.93 0.143 0.667 0.364 1.906     280.267     380.000       8.774   14 
+    860000      172000.00      53.526      10.964      64.489   7.29 0.000 1.000 0.182 1.647     485.613     380.000      10.712   14 
+    870000      174000.00      44.980      12.253      57.232   8.60 0.071 0.000 0.136 1.848     408.078     380.000      12.002   14 
+    880000      176000.00      31.703      -4.661      27.042  11.01 0.071 0.500 0.182 1.177     287.624     380.000      14.563   14 
+    890000      178000.00      46.519       4.727      51.246   7.95 0.071 0.750 0.250 0.311     422.042     380.000       9.605   14 
+    900000      180000.00      36.213      -3.215      32.998   5.96 0.000 1.000 0.136 1.942     328.541     380.000      10.157   14 
+    910000      182000.00      31.936      -8.480      23.456   6.61 0.071 0.750 0.250 3.469     289.738     370.000       9.218   14 
+    920000      184000.00      41.505       0.737      42.241  10.96 0.071 0.000 0.136 3.751     376.551     370.000      13.208   14 
+    930000      186000.00      38.289      -1.644      36.646   6.10 0.071 0.000 0.136 2.560     347.381     370.000       8.562   14 
+    940000      188000.00      46.888      -5.045      41.843   7.17 0.071 0.500 0.159 2.088     425.390     370.000      10.869   14 
+    950000      190000.00      40.989       1.440      42.430   5.84 0.000 1.000 0.670 1.928     371.875     370.000       9.045   14 
+    960000      192000.00      33.536       4.037      37.572   5.50 0.000 1.000 0.136 1.674     304.255     370.000       9.960   14 
+    970000      194000.00      41.248       8.249      49.497   4.06 0.000 1.000 0.439 3.875     374.219     370.000       8.766   14 
+    980000      196000.00      42.084       0.941      43.025   5.57 0.000   NaN   NaN 1.834     381.810     370.000      10.266   14 
+    990000      198000.00      37.561     -14.801      22.760  11.15 0.071 0.000 0.182 2.494     340.773     370.000      15.147   14 
+   1000000      200000.00      32.949      -1.797      31.152   7.70 0.000   NaN   NaN 0.775     298.929     370.000      12.605   14