Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

[unres.git] / examples / unres / new / REMD / Berendsen / ff_gab / 1L2Y_REMD_GB012.stat

diff --git a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB012.stat b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB012.stat
new file mode 100644 (file)
index 0000000..8f7d79d
--- /dev/null
+++ b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB012.stat
@@ -0,0 +1,101 @@
+         0           0.00      27.576      24.554      52.130  12.87 0.000   NaN   NaN 0.711     250.183     370.000      15.552   12 
+     10000        2000.00      29.381       2.038      31.418  10.62 0.000   NaN   NaN 2.132     266.557     370.000      13.412   12 
+     20000        4000.00      33.179      13.580      46.758   6.12 0.000 1.000 0.341 2.882     301.014     370.000       7.960   12 
+     30000        6000.00      38.916      -1.247      37.669   5.66 0.000 1.000 0.455 2.547     353.066     370.000       7.626   12 
+     40000        8000.00      40.527       3.984      44.511   8.87 0.143 0.333 0.182 2.836     367.684     370.000      10.663   12 
+     50000       10000.00      43.951     -18.004      25.946   5.88 0.214 0.571 0.364 2.548     398.744     370.000       8.240   12 
+     60000       12000.00      33.626     -11.399      22.228   6.99 0.071 0.750 0.455 1.480     305.074     370.000       9.375   12 
+     70000       14000.00      45.671     -10.553      35.118   5.70 0.286 0.500 0.432 3.429     414.348     370.000       8.140   12 
+     80000       16000.00      43.646      -8.444      35.201   6.26 0.000 1.000 0.545 1.442     395.975     370.000       8.932   12 
+     90000       18000.00      29.865       5.111      34.977   5.34 0.000 1.000 0.205 2.033     270.953     370.000       9.260   12 
+    100000       20000.00      42.266     -10.716      31.551   5.95 0.000 1.000 0.205 1.676     383.461     370.000       8.411   12 
+    110000       22000.00      33.969     -11.823      22.146   2.79 0.500 0.300 0.273 3.421     308.184     360.000       7.479   12 
+    120000       24000.00      32.563       1.076      33.639   8.44 0.143 0.667 0.174 1.227     295.429     360.000      11.413   12 
+    130000       26000.00      33.042       3.071      36.113   5.18 0.000 1.000 0.341 1.692     299.775     360.000       8.986   12 
+    140000       28000.00      33.905       1.631      35.536   5.08 0.000   NaN   NaN 2.242     307.607     360.000       9.367   12 
+    150000       30000.00      27.425      -2.579      24.847   7.38 0.000 1.000 0.242 1.334     248.817     360.000      11.057   12 
+    160000       32000.00      36.183      -1.361      34.822   8.10 0.000 1.000 0.250 2.699     328.271     360.000      10.815   12 
+    170000       34000.00      47.558       5.042      52.601   6.65 0.000 1.000 0.449 0.855     431.473     360.000       8.158   12 
+    180000       36000.00      31.725     -19.593      12.132   5.54 0.286 0.556 0.434 1.480     287.825     360.000       8.067   12 
+    190000       38000.00      38.607       5.692      44.299   5.90 0.000 1.000 0.500 1.565     350.265     360.000       9.907   12 
+    200000       40000.00      41.527       8.413      49.940  10.79 0.071 0.000 0.136 2.465     376.755     360.000      14.854   12 
+    210000       42000.00      33.214       1.705      34.919   6.26 0.000 1.000 0.295 2.284     301.335     400.000      11.005   12 
+    220000       44000.00      47.162       4.978      52.140   7.29 0.000   NaN   NaN 3.972     427.879     400.000      10.635   12 
+    230000       46000.00      41.569      -9.149      32.420   7.04 0.000 1.000 0.636 2.062     377.131     400.000       9.963   12 
+    240000       48000.00      44.947      -1.593      43.354   6.66 0.143 0.333 0.167 1.958     407.784     400.000      10.695   12 
+    250000       50000.00      41.337       1.455      42.792   6.28 0.000 1.000 0.341 2.434     375.032     400.000       9.463   12 
+    260000       52000.00      43.528      -1.148      42.380   8.89 0.000   NaN   NaN 2.535     394.904     400.000      12.559   12 
+    270000       54000.00      46.176       9.648      55.824   7.95 0.071 0.667 0.167 1.937     418.935     400.000      11.605   12 
+    280000       56000.00      31.248       1.278      32.527   7.37 0.000 1.000 0.273 1.700     283.502     400.000      10.490   12 
+    290000       58000.00      30.189       4.140      34.328   4.39 0.214 0.400 0.173 1.624     273.888     400.000       8.328   12 
+    300000       60000.00      43.323      -1.426      41.897  10.45 0.000 1.000 0.227 2.722     393.047     400.000      13.198   12 
+    310000       62000.00      41.972       2.117      44.090   4.68 0.143 0.714 0.214 2.926     380.795     390.000       9.508   12 
+    320000       64000.00      38.471       4.548      43.019  12.44 0.071 0.000 0.136 1.360     349.030     390.000      16.109   12 
+    330000       66000.00      35.998     -11.045      24.953   4.87 0.214 0.700 0.377 3.265     326.594     390.000       7.390   12 
+    340000       68000.00      40.244       0.874      41.118   8.99 0.000   NaN   NaN 1.795     365.114     390.000      12.189   12 
+    350000       70000.00      34.448      -1.570      32.878   5.30 0.000 1.000 0.273 2.214     312.532     390.000       9.597   12 
+    360000       72000.00      29.328       5.089      34.417   6.12 0.000 1.000 0.545 2.569     266.083     390.000       9.709   12 
+    370000       74000.00      38.306       4.381      42.687   7.10 0.071 0.000 0.136 2.916     347.531     390.000      11.196   12 
+    380000       76000.00      38.468      -2.053      36.415   8.06 0.000 1.000 0.212 2.267     349.003     390.000      11.493   12 
+    390000       78000.00      35.831      -4.377      31.453  10.24 0.071 0.000 0.136 1.471     325.075     390.000      13.819   12 
+    400000       80000.00      40.212       0.128      40.340   5.98 0.000 1.000 0.250 0.893     364.827     390.000       8.874   12 
+    410000       82000.00      46.590     -10.218      36.371   7.17 0.000   NaN   NaN 0.940     422.686     380.000      10.792   12 
+    420000       84000.00      40.305      -1.716      38.589   5.54 0.000 1.000 0.136 2.454     365.666     380.000      10.013   12 
+    430000       86000.00      37.805      -0.991      36.814   7.21 0.000 1.000 0.386 1.337     342.987     380.000       7.763   12 
+    440000       88000.00      35.875      13.213      49.089   8.02 0.000 1.000 0.591 1.470     325.477     380.000      10.412   12 
+    450000       90000.00      39.515      10.358      49.873  11.94 0.000   NaN   NaN 1.573     358.503     380.000      15.058   12 
+    460000       92000.00      41.515      -0.376      41.139   8.15 0.000 1.000 0.227 1.360     376.645     380.000      11.237   12 
+    470000       94000.00      55.892      10.544      66.436  11.49 0.071 0.500 0.159 4.476     507.081     380.000      14.091   12 
+    480000       96000.00      40.490       3.465      43.955   7.95 0.000 1.000 0.409 1.582     367.348     380.000      11.435   12 
+    490000       98000.00      37.615       1.239      38.854   5.61 0.071 0.000 0.182 3.313     341.263     380.000       9.815   12 
+    500000      100000.00      32.199       4.335      36.534   5.59 0.071 0.500 0.136 2.125     292.128     380.000       9.490   12 
+    510000      102000.00      25.335      -1.287      24.048   6.31 0.071 0.500 0.136 3.183     229.854     370.000      10.336   12 
+    520000      104000.00      29.961      -7.725      22.236   5.31 0.000 1.000 0.534 2.199     271.821     370.000       8.977   12 
+    530000      106000.00      34.996      -6.967      28.029   5.51 0.000 1.000 0.464 1.552     317.498     370.000       8.062   12 
+    540000      108000.00      31.370     -12.030      19.340   5.48 0.143 0.667 0.303 1.799     284.601     370.000       7.740   12 
+    550000      110000.00      40.946      -0.725      40.221   9.90 0.000   NaN   NaN 1.302     371.485     370.000      14.076   12 
+    560000      112000.00      39.232      -3.100      36.132   6.37 0.071 0.500 0.295 3.278     355.936     370.000       9.427   12 
+    570000      114000.00      37.140      -3.678      33.462   5.25 0.071 0.667 0.530 2.494     336.951     370.000       8.009   12 
+    580000      116000.00      37.483       1.221      38.704   8.78 0.000 1.000 0.273 2.668     340.065     370.000      10.763   12 
+    590000      118000.00      34.273      18.617      52.890   6.46 0.071 0.000 0.136 2.751     310.943     370.000       9.294   12 
+    600000      120000.00      54.930      -1.323      53.607   5.45 0.000 1.000 0.636 2.006     498.351     370.000       9.852   12 
+    610000      122000.00      52.751       5.195      57.946   8.24 0.143 0.333 0.167 2.274     478.588     360.000      11.317   12 
+    620000      124000.00      31.748       5.128      36.875   5.04 0.071 0.000 0.136 1.772     288.033     360.000       8.998   12 
+    630000      126000.00      36.828     -15.842      20.986   5.15 0.143 0.600 0.327 3.247     334.124     360.000       7.312   12 
+    640000      128000.00      29.005      -3.496      25.509   6.77 0.071 0.750 0.193 1.231     263.148     360.000      10.258   12 
+    650000      130000.00      23.087       5.896      28.983  11.44 0.000   NaN   NaN 2.039     209.459     360.000      14.468   12 
+    660000      132000.00      36.954      -7.316      29.638   5.48 0.000 1.000 0.545 3.000     335.268     360.000       8.596   12 
+    670000      134000.00      34.006      -2.629      31.377   5.22 0.071 0.750 0.523 1.118     308.520     360.000       9.649   12 
+    680000      136000.00      29.761      -5.491      24.270   6.72 0.071 0.667 0.167 1.714     270.008     360.000      11.114   12 
+    690000      138000.00      38.037       1.622      39.659   7.78 0.000   NaN   NaN 2.155     345.089     360.000      11.177   12 
+    700000      140000.00      31.864      -5.189      26.675   5.16 0.000   NaN   NaN 2.228     289.085     360.000       9.745   12 
+    710000      142000.00      37.328       9.004      46.333   5.74 0.000 1.000 0.455 3.683     338.661     350.000       8.880   12 
+    720000      144000.00      35.409      -3.709      31.700   6.05 0.071 0.667 0.303 1.970     321.247     350.000       9.984   12 
+    730000      146000.00      38.792       9.118      47.910   7.20 0.071 0.000 0.136 1.235     351.938     350.000      10.319   12 
+    740000      148000.00      32.678     -16.691      15.987   8.21 0.000 1.000 0.341 1.323     296.472     350.000      12.312   12 
+    750000      150000.00      31.962       3.420      35.382   6.22 0.000 1.000 0.682 1.309     289.977     350.000       8.959   12 
+    760000      152000.00      34.232      -6.846      27.386   7.92 0.000   NaN   NaN 1.121     310.574     350.000      12.747   12 
+    770000      154000.00      32.099      -5.783      26.316  10.21 0.071 0.000 0.136 1.567     291.220     350.000      13.279   12 
+    780000      156000.00      29.657       1.490      31.147   8.96 0.071 0.000 0.182 5.115     269.065     350.000      12.761   12 
+    790000      158000.00      29.477      -3.058      26.418   4.46 0.071 0.500 0.386 4.841     267.427     350.000       9.020   12 
+    800000      160000.00      25.332      -3.288      22.043   5.13 0.071 0.000 0.136 2.213     229.820     350.000       9.157   12 
+    810000      162000.00      29.756      -8.007      21.749   6.61 0.071 0.833 0.280 2.382     269.958     350.000       9.462   12 
+    820000      164000.00      40.341      -7.089      33.251   4.72 0.000 1.000 0.742 1.604     365.992     350.000       8.764   12 
+    830000      166000.00      36.862      -5.513      31.349   5.74 0.071 0.900 0.600 2.785     334.433     350.000       7.376   12 
+    840000      168000.00      28.897      -6.917      21.980   6.87 0.000 1.000 0.273 1.378     262.166     350.000       8.877   12 
+    850000      170000.00      35.816       0.924      36.740   9.09 0.071 0.750 0.193 1.459     324.941     350.000      11.578   12 
+    860000      172000.00      24.315     -13.482      10.833   5.53 0.000   NaN   NaN 1.335     220.594     350.000       9.201   12 
+    870000      174000.00      38.642      -1.108      37.534   6.37 0.000 1.000 0.614 3.735     350.578     350.000       8.804   12 
+    880000      176000.00      38.857      -4.556      34.301   7.70 0.000 1.000 0.227 1.708     352.528     350.000      11.628   12 
+    890000      178000.00      30.547      -3.027      27.520   5.30 0.071 0.500 0.341 2.048     277.135     350.000       8.978   12 
+    900000      180000.00      41.941      -4.438      37.503   6.59 0.071 0.667 0.197 2.775     380.507     350.000      10.160   12 
+    910000      182000.00      34.961      -7.164      27.797   8.89 0.000 1.000 0.136 1.591     317.188     340.000      12.308   12 
+    920000      184000.00      32.623     -17.456      15.167   4.70 0.000 1.000 0.152 1.269     295.973     340.000       8.373   12 
+    930000      186000.00      31.271      -8.065      23.206   6.71 0.000 1.000 0.227 2.963     283.705     340.000       9.913   12 
+    940000      188000.00      32.386      -5.673      26.713   4.55 0.214 0.250 0.500 1.204     293.823     340.000       8.595   12 
+    950000      190000.00      29.666     -10.412      19.254   3.92 0.000   NaN   NaN 1.405     269.148     340.000       8.068   12 
+    960000      192000.00      22.025     -22.303      -0.278   6.08 0.143 0.600 0.400 1.466     199.820     340.000       7.066   12 
+    970000      194000.00      39.311     -17.411      21.900   3.89 0.214 0.700 0.364 1.486     356.648     340.000       8.093   12 
+    980000      196000.00      32.122     -11.634      20.488   5.59 0.071 0.889 0.404 2.389     291.424     340.000       7.858   12 
+    990000      198000.00      41.903     -19.274      22.629   4.72 0.143 0.600 0.327 1.900     380.164     340.000       8.156   12 
+   1000000      200000.00      27.220      -6.842      20.379   8.90 0.143 0.667 0.159 1.650     246.956     340.000      12.421   12