Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

[unres.git] / examples / unres / new / REMD / Berendsen / ff_gab / 1L2Y_REMD_GB010.stat

diff --git a/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB010.stat b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB010.stat
new file mode 100644 (file)
index 0000000..07c0c4f
--- /dev/null
+++ b/examples/unres/new/REMD/Berendsen/ff_gab/1L2Y_REMD_GB010.stat
@@ -0,0 +1,101 @@
+         0           0.00      40.911      24.593      65.504  12.87 0.000   NaN   NaN 0.708     371.162     350.000      15.552   10 
+     10000        2000.00      34.038      -3.163      30.875   6.82 0.143 0.500 0.182 2.657     308.811     350.000      10.634   10 
+     20000        4000.00      35.707      -8.590      27.117   5.97 0.143 0.714 0.325 1.349     323.951     350.000       7.707   10 
+     30000        6000.00      31.536     -20.241      11.294   4.85 0.143 0.500 0.375 0.860     286.107     350.000       8.789   10 
+     40000        8000.00      25.657     -13.824      11.833   5.18 0.143 0.500 0.432 2.556     232.770     350.000       8.189   10 
+     50000       10000.00      31.670       1.151      32.821   7.79 0.000 1.000 0.273 2.356     287.329     350.000      11.471   10 
+     60000       12000.00      39.327      -1.660      37.667   6.39 0.000 1.000 0.409 2.052     356.798     350.000       9.390   10 
+     70000       14000.00      32.515     -10.980      21.535   6.13 0.143 0.600 0.382 2.136     294.992     350.000       7.708   10 
+     80000       16000.00      39.605      -5.011      34.594   6.53 0.071 0.667 0.258 2.811     359.317     350.000       7.601   10 
+     90000       18000.00      32.719     -16.480      16.238   5.72 0.000 1.000 0.291 1.051     296.842     350.000       9.838   10 
+    100000       20000.00      27.737       1.911      29.648   9.51 0.071 0.000 0.136 1.174     251.643     350.000      14.291   10 
+    110000       22000.00      27.807       2.885      30.692   5.80 0.071 0.000 0.182 0.567     252.280     380.000       8.950   10 
+    120000       24000.00      30.204      -4.962      25.242   5.71 0.143 0.714 0.370 2.042     274.028     380.000       7.750   10 
+    130000       26000.00      32.094       4.584      36.679   5.20 0.000 1.000 0.250 1.686     291.178     380.000       9.008   10 
+    140000       28000.00      41.347      -2.087      39.259   6.62 0.071 0.800 0.327 1.176     375.119     380.000       7.957   10 
+    150000       30000.00      35.492       8.694      44.186   9.10 0.071 0.000 0.182 2.838     322.004     380.000      12.384   10 
+    160000       32000.00      36.927      -2.009      34.919   7.28 0.071 0.500 0.182 1.677     335.025     380.000      11.887   10 
+    170000       34000.00      40.226       3.170      43.396   5.26 0.000   NaN   NaN 2.537     364.950     380.000       9.719   10 
+    180000       36000.00      38.153     -14.818      23.336   4.38 0.143 0.500 0.466 0.913     346.148     380.000       8.943   10 
+    190000       38000.00      36.465       0.908      37.373   7.12 0.000   NaN   NaN 0.961     330.825     380.000      11.079   10 
+    200000       40000.00      33.826       0.870      34.696   5.94 0.000 1.000 0.568 1.924     306.889     380.000       8.678   10 
+    210000       42000.00      37.566      12.569      50.135   9.82 0.000   NaN   NaN 2.765     340.819     370.000      13.347   10 
+    220000       44000.00      40.798       2.758      43.556   9.65 0.000 1.000 0.182 1.564     370.138     370.000      14.241   10 
+    230000       46000.00      36.548       2.079      38.626  10.12 0.071 0.000 0.182 3.044     331.580     370.000      13.674   10 
+    240000       48000.00      30.505      -9.578      20.927   5.44 0.071 0.667 0.500 1.538     276.759     370.000       7.626   10 
+    250000       50000.00      31.070       4.235      35.305   7.08 0.000   NaN   NaN 1.132     281.882     370.000      11.774   10 
+    260000       52000.00      35.202      -6.296      28.906   6.63 0.000   NaN   NaN 3.208     319.370     370.000      11.164   10 
+    270000       54000.00      37.241     -13.299      23.942   5.98 0.000 1.000 0.436 0.865     337.865     370.000       9.574   10 
+    280000       56000.00      36.686       4.006      40.692   6.04 0.000 1.000 0.136 2.729     332.838     370.000      10.966   10 
+    290000       58000.00      39.211      10.814      50.025  11.51 0.000   NaN   NaN 2.782     355.747     370.000      15.558   10 
+    300000       60000.00      33.780      -1.168      32.612   5.60 0.000   NaN   NaN 1.984     306.466     370.000      10.640   10 
+    310000       62000.00      34.772      -3.722      31.050   6.04 0.071 0.000 0.136 1.661     315.471     360.000      10.383   10 
+    320000       64000.00      41.833       2.899      44.732   8.26 0.000 1.000 0.295 2.025     379.532     360.000      11.374   10 
+    330000       66000.00      47.752      -2.343      45.409   6.29 0.143 0.333 0.167 1.983     433.228     360.000      10.369   10 
+    340000       68000.00      32.605      -9.628      22.977   4.51 0.143 0.667 0.455 1.847     295.813     360.000       7.983   10 
+    350000       70000.00      41.338       3.982      45.320   5.95 0.000 1.000 0.264 2.398     375.038     360.000       9.352   10 
+    360000       72000.00      31.317     -19.866      11.451   5.76 0.143 0.714 0.396 3.251     284.124     360.000       7.442   10 
+    370000       74000.00      41.173      -5.042      36.132   6.54 0.143 0.600 0.318 1.940     373.546     360.000       7.786   10 
+    380000       76000.00      33.178      -5.202      27.976   4.41 0.071 0.667 0.182 1.275     301.012     360.000       8.375   10 
+    390000       78000.00      38.975      -1.853      37.122  10.13 0.000   NaN   NaN 1.915     353.601     360.000      13.156   10 
+    400000       80000.00      34.046       6.594      40.639   8.95 0.000   NaN   NaN 2.758     308.880     360.000      13.258   10 
+    410000       82000.00      36.457      -3.815      32.642   5.46 0.000 1.000 0.348 2.391     330.754     350.000       8.805   10 
+    420000       84000.00      41.181      -6.051      35.130   5.23 0.071 0.667 0.197 2.892     373.614     350.000       8.509   10 
+    430000       86000.00      33.674     -24.611       9.063   5.41 0.286 0.500 0.352 2.080     305.512     350.000       7.878   10 
+    440000       88000.00      38.381      -1.761      36.619   6.08 0.000 1.000 0.364 1.916     348.209     350.000       8.359   10 
+    450000       90000.00      31.915     -12.014      19.901   6.90 0.143 0.500 0.182 2.769     289.550     350.000       8.696   10 
+    460000       92000.00      31.756       0.703      32.459  10.36 0.000 1.000 0.159 1.256     288.103     350.000      13.870   10 
+    470000       94000.00      32.811       3.199      36.010   6.25 0.000 1.000 0.136 1.372     297.677     350.000       9.972   10 
+    480000       96000.00      44.988     -14.022      30.966   5.89 0.214 0.786 0.354 0.952     408.153     350.000       6.519   10 
+    490000       98000.00      28.369       7.407      35.776   6.02 0.143 0.600 0.318 3.955     257.380     350.000       9.592   10 
+    500000      100000.00      33.191       5.964      39.155   5.83 0.000 1.000 0.227 0.938     301.127     350.000       9.595   10 
+    510000      102000.00      30.951      -9.660      21.291   7.54 0.071 0.667 0.182 1.506     280.803     340.000       8.043   10 
+    520000      104000.00      33.856      -2.311      31.545   4.90 0.143 0.600 0.227 1.825     307.158     340.000       8.418   10 
+    530000      106000.00      31.344      -3.186      28.158   5.97 0.071 0.667 0.667 1.726     284.370     340.000       9.120   10 
+    540000      108000.00      34.263      -9.800      24.463   4.72 0.214 0.625 0.284 2.525     310.849     340.000       8.511   10 
+    550000      110000.00      30.413      -6.321      24.092   5.87 0.000 1.000 0.636 2.652     275.923     340.000       8.052   10 
+    560000      112000.00      29.909      -9.978      19.930   5.72 0.071 0.889 0.343 2.007     271.348     340.000       7.583   10 
+    570000      114000.00      27.407      -4.405      23.002   4.57 0.071 0.667 0.424 3.455     248.652     340.000       8.512   10 
+    580000      116000.00      25.061     -14.606      10.455   9.38 0.143 0.500 0.148 0.844     227.369     340.000      12.296   10 
+    590000      118000.00      35.128     -10.006      25.122   4.61 0.071 0.800 0.336 1.983     318.698     340.000       8.203   10 
+    600000      120000.00      34.337     -25.135       9.202   4.81 0.143 0.667 0.311 1.318     311.524     340.000       7.821   10 
+    610000      122000.00      46.258     -16.719      29.539   4.95 0.143 0.500 0.466 2.059     419.679     330.000       7.536   10 
+    620000      124000.00      35.156     -19.250      15.906   4.69 0.071 0.857 0.338 2.829     318.951     330.000       7.367   10 
+    630000      126000.00      39.050     -15.337      23.713   4.92 0.143 0.667 0.439 1.508     354.285     330.000       9.681   10 
+    640000      128000.00      35.697     -16.493      19.204   5.95 0.000 1.000 0.291 1.777     323.859     330.000       9.560   10 
+    650000      130000.00      30.261      -5.936      24.325   6.06 0.000 1.000 0.364 2.244     274.545     330.000       8.641   10 
+    660000      132000.00      33.786     -17.928      15.858   5.13 0.214 0.250 0.193 1.594     306.522     330.000       7.792   10 
+    670000      134000.00      26.962     -24.083       2.880   5.84 0.071 0.889 0.318 1.829     244.615     330.000       8.129   10 
+    680000      136000.00      33.106     -17.493      15.613   8.47 0.071 0.750 0.205 1.516     300.356     330.000      10.990   10 
+    690000      138000.00      28.468     -13.189      15.280   5.86 0.214 0.250 0.261 1.695     258.278     330.000      10.188   10 
+    700000      140000.00      41.277      -5.772      35.505   5.43 0.071 0.500 0.205 1.396     374.482     330.000       8.409   10 
+    710000      142000.00      33.006       2.411      35.416  10.71 0.000 1.000 0.159 2.865     299.443     380.000      13.825   10 
+    720000      144000.00      35.826      -6.042      29.784   9.33 0.000 1.000 0.136 1.886     325.030     380.000      12.270   10 
+    730000      146000.00      47.523       3.660      51.183   4.69 0.071 0.800 0.327 2.934     431.155     380.000       8.601   10 
+    740000      148000.00      47.678      -0.130      47.548  11.90 0.000   NaN   NaN 1.410     432.564     380.000      15.563   10 
+    750000      150000.00      37.074      -0.835      36.238  12.61 0.000   NaN   NaN 2.017     336.350     380.000      16.702   10 
+    760000      152000.00      41.536       2.927      44.463   9.58 0.214 0.500 0.205 1.238     376.835     380.000      11.990   10 
+    770000      154000.00      40.494       3.649      44.143   5.69 0.143 0.000 0.477 2.423     367.382     380.000       9.104   10 
+    780000      156000.00      46.471     -13.579      32.892   4.90 0.071 0.750 0.352 2.649     421.608     380.000       8.312   10 
+    790000      158000.00      36.001       1.947      37.948   7.40 0.000 1.000 0.136 1.745     326.619     380.000      11.478   10 
+    800000      160000.00      33.291      -6.360      26.931   8.05 0.214 0.571 0.286 2.387     302.035     380.000      11.145   10 
+    810000      162000.00      38.179       2.281      40.461   5.90 0.000   NaN   NaN 1.743     346.382     370.000       9.700   10 
+    820000      164000.00      37.928       7.311      45.240   5.90 0.000 1.000 0.348 2.846     344.105     370.000       9.177   10 
+    830000      166000.00      38.296      -6.661      31.635   5.58 0.000 1.000 0.477 2.502     347.438     370.000       9.076   10 
+    840000      168000.00      35.543       4.891      40.434   5.71 0.000 1.000 0.443 2.117     322.463     370.000       8.784   10 
+    850000      170000.00      27.913       4.342      32.256   7.01 0.071 0.500 0.250 2.784     253.245     370.000      10.768   10 
+    860000      172000.00      33.639      -5.356      28.283   7.05 0.071 0.500 0.136 2.859     305.192     370.000       9.842   10 
+    870000      174000.00      34.463      -6.036      28.428   5.77 0.214 0.571 0.266 1.779     312.668     370.000       7.706   10 
+    880000      176000.00      35.022       1.915      36.937   5.45 0.143 0.667 0.227 2.196     317.740     370.000       9.635   10 
+    890000      178000.00      31.857      -5.562      26.295   9.47 0.000 1.000 0.182 1.643     289.023     370.000      12.700   10 
+    900000      180000.00      35.949      -7.646      28.303   7.92 0.000 1.000 0.136 0.925     326.150     370.000      12.534   10 
+    910000      182000.00      30.672     -12.733      17.939   7.40 0.000 1.000 0.258 1.164     278.274     360.000      11.360   10 
+    920000      184000.00      35.178      -1.221      33.957   4.48 0.071 0.857 0.195 3.556     319.157     360.000       8.297   10 
+    930000      186000.00      33.636      -3.810      29.826   6.24 0.143 0.000 0.159 1.551     305.163     360.000      10.739   10 
+    940000      188000.00      31.718      -0.967      30.751   5.84 0.071 0.750 0.352 1.264     287.764     360.000       8.745   10 
+    950000      190000.00      33.531      -6.744      26.787   4.98 0.143 0.667 0.455 2.034     304.213     360.000       7.835   10 
+    960000      192000.00      35.948      -4.447      31.501   6.09 0.071 0.833 0.258 1.585     326.142     360.000       9.497   10 
+    970000      194000.00      29.569       3.418      32.987   6.75 0.071 0.750 0.273 1.888     268.261     360.000       8.524   10 
+    980000      196000.00      36.129       1.307      37.436   7.17 0.071 0.667 0.167 1.689     327.778     360.000      10.497   10 
+    990000      198000.00      29.571      -1.090      28.482   8.51 0.071 0.000 0.182 2.217     268.287     360.000      12.732   10 
+   1000000      200000.00      33.111     -12.386      20.725  11.94 0.214 0.000 0.152 1.740     300.398     360.000      15.353   10