dynamic disulfides are working again in md
[unres.git] / examples / unres / new / MD / DYN_SS / dyn_ss / small_GB000.stat
1                                                                                                                  #   EVDW SC-SC  EVDW2 SC-p  EES p-p     EBE bend    ESC SCloc   ETORS       ETORSD      ECORR4      ECORR5      ECORR6      EELLO       ETURN3      ETURN4      ETURN6      UCONST      EVDW2_14    EHPB        ESTR        EVDWPP      ESCCOR    
2          0           0.00      38.815      87.491     126.306       4.304     383.220     400.000      14.005    0      -17.840      21.188      -8.123      -1.185     152.041       0.000      -2.194      -5.324      23.179      12.152      37.595      -3.193      14.248       0.000       0.000       0.000       0.000       0.000     -25.406       7.779
3       1000          78.84      40.273       4.101      44.374       0.090     397.621     400.000      14.440    0      -23.668       9.464      -9.208     -15.572      68.257      10.979       1.394      -4.718       8.453       7.538       3.468       5.361       3.783       0.012       0.000       0.000       0.000       8.996     -14.472     -18.446
4       2000         165.52      45.046       6.679      51.726       2.135     444.742     400.000      14.223    0      -24.630       9.600      -7.896     -20.517      75.422      11.321       0.395      -3.992      10.936     -16.664       5.732       4.658       4.621       0.000       0.000       0.000       0.000      11.745     -14.262      -8.710
5       3000         241.24      40.054      11.283      51.338       1.305     395.458     400.000      14.386    0      -24.644       7.922      -5.145     -16.061      92.510       9.268       0.712      -2.479       8.324       5.859       5.341       5.752       5.019       0.000       0.000       0.000       0.000      11.001     -11.807     -11.674
6       4000         327.50      43.222      -4.842      38.381       0.744     426.735     400.000      13.991    0      -23.994       7.814      -4.838     -19.186      65.908      11.872       2.641      -2.876       2.220       8.394       0.754       5.507       4.962       0.000       0.000       0.000       0.000       8.393     -12.131     -18.125
7       5000         415.71      41.122       5.569      46.691       1.359     405.998     400.000      15.568    0      -22.359       5.634      -2.615     -18.630      80.463      10.792       1.693      -1.665       1.192       3.646       0.305       5.607       3.540       0.000       0.000       0.000       0.000      19.659      -8.430     -16.097
8       6000         493.13      40.544      -1.322      39.222       0.001     400.289     400.000      16.187    0      -23.425       5.479      -2.526     -18.434      84.423      10.826       0.875      -1.596       1.154       1.333       1.578       5.576       3.503       0.000       0.000       0.000       0.000      12.842      -8.290     -15.857
9       7000         570.63      40.282      -1.793      38.489       1.641     397.701     400.000      16.923    0      -22.451       5.238      -2.271     -19.367      55.579      10.070       2.433      -1.492       0.488       0.996       3.376       5.205       3.718       0.000       0.000       0.000       0.000      19.463      -7.857     -18.353
10       8000         657.39      39.709      -3.771      35.938       1.783     392.048     400.000      16.630    0      -24.071       6.129      -2.830     -18.116      51.023      11.345       1.683      -1.751       2.029       1.376       2.322       5.663       3.751       0.000       0.000       0.000       0.000      13.057      -9.158     -17.108
11       9000         739.66      43.609       2.223      45.832       2.214     430.552     400.000      16.632    0      -23.371       5.713      -2.743     -17.548      83.680      10.645       1.776      -1.753       1.938       3.693       1.498       5.723       3.582       0.000       0.000       0.000       0.000      12.678      -8.770     -14.957
12      10000         822.88      41.325       3.326      44.651       1.084     408.006     400.000      17.491    0      -23.903       5.016      -2.100     -15.608      62.999      11.033       1.822      -1.310       0.364       1.098       1.842       5.215       3.242       0.000       0.000       0.000       0.000      16.851      -7.257     -16.744
13      11000         908.18      39.236       1.677      40.913       2.674     387.383     400.000      16.485    0      -23.028       5.657      -2.837     -17.843      83.389      11.235       3.740      -1.817       0.155       4.120      -0.932       5.806       3.455       0.000       0.000       0.000       0.000      11.222      -8.661     -14.821
14      12000         989.36      40.281       4.856      45.138       2.111     397.700     400.000      17.085    0      -21.989       5.424      -2.347     -18.602      82.043       9.227       0.618      -1.408       1.029       0.655       6.530       5.261       3.979       0.000       0.000       0.000       0.000      18.549      -8.020     -16.793
15      13000        1059.74      40.685      -3.801      36.884       3.413     401.681     400.000      16.886    0      -24.611       5.466      -2.253     -18.339      82.639       9.981       1.656      -1.476       0.496       0.689       3.744       5.080       3.961       0.000       0.000       0.000       0.000      13.122      -7.996     -18.254
16      14000        1147.57      42.757     -10.112      32.644       0.853     422.139     400.000      17.275    0      -24.162       5.246      -2.249     -18.993      55.468      10.883       2.142      -1.458       0.580       1.434       2.085       5.228       3.582       0.000       0.000       0.000       0.000      11.538      -7.748     -17.749
17      15000        1226.41      40.454      -2.946      37.507       0.000     399.402     400.000      16.869    0      -23.428       5.836      -2.954     -18.714      50.866      12.659       3.887      -1.853       1.109       3.271      -1.617       5.862       3.541       0.000       0.000       0.000       0.000      15.648      -8.993     -19.719
18      16000        1311.14      40.537      -1.311      39.226       0.000     400.227     400.000      16.712    0      -24.374       5.994      -2.445     -17.948      65.535       9.801       2.203      -1.631       1.039       3.155       4.481       5.216       3.679       0.000       0.000       0.000       0.000      15.226      -8.562     -18.186
19      17000        1399.76      37.704      27.323      65.027       1.015     372.250     400.000      16.750    0      -20.732       6.737      -2.464     -17.561     127.450       9.387       1.364      -1.627       3.404      -0.559       8.577       4.291       4.591       0.000       0.000       0.000       0.000      20.435      -9.190     -10.337
20      18000        1479.75      41.550      -1.347      40.203       2.155     410.224     400.000      17.032    0      -23.209       5.219      -2.347     -18.904      94.114       9.951       2.340      -1.504       0.337       1.186       2.332       5.351       3.477       0.000       0.000       0.000       0.000      13.266      -7.838     -17.213
21      19000        1556.80      39.982      -3.366      36.615       1.045     394.742     400.000      16.887    0      -24.264       5.812      -2.557     -17.694      51.678      11.511       2.361      -1.628       0.627       2.025       2.078       5.468       3.880       0.000       0.000       0.000       0.000      12.261      -8.539     -16.324
22      20000        1642.55      36.524       9.106      45.630       2.054     360.602     400.000      17.241    0      -23.713       5.366      -2.139     -17.821      85.448      10.792       1.796      -1.413       0.754       0.864       4.162       4.776       4.005       0.000       0.000       0.000       0.000      20.008      -7.868     -15.073