Started on Wed May 15 17:07:31 2013 Reading metadata from data/3-methylindole-38steps/dhdl.0.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.1.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.2.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.3.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.4.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.5.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.6.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.7.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.8.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.9.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.10.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.11.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.12.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.13.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.14.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.15.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.16.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.17.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.18.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.19.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.20.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.21.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.22.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.23.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.24.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.25.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.26.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.27.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.28.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.29.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.30.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.31.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.32.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.33.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.34.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.35.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.36.xvg... Reading metadata from data/3-methylindole-38steps/dhdl.37.xvg... 2 energy components found... First 100.0 ps (250 snapshots) will be discarded due to equilibration... Loading in data from data/3-methylindole-38steps/dhdl.0.xvg... Loading in data from data/3-methylindole-38steps/dhdl.1.xvg... Loading in data from data/3-methylindole-38steps/dhdl.2.xvg... Loading in data from data/3-methylindole-38steps/dhdl.3.xvg... Loading in data from data/3-methylindole-38steps/dhdl.4.xvg... Loading in data from data/3-methylindole-38steps/dhdl.5.xvg... Loading in data from data/3-methylindole-38steps/dhdl.6.xvg... Loading in data from data/3-methylindole-38steps/dhdl.7.xvg... Loading in data from data/3-methylindole-38steps/dhdl.8.xvg... Loading in data from data/3-methylindole-38steps/dhdl.9.xvg... Loading in data from data/3-methylindole-38steps/dhdl.10.xvg... Loading in data from data/3-methylindole-38steps/dhdl.11.xvg... Loading in data from data/3-methylindole-38steps/dhdl.12.xvg... Loading in data from data/3-methylindole-38steps/dhdl.13.xvg... Loading in data from data/3-methylindole-38steps/dhdl.14.xvg... Loading in data from data/3-methylindole-38steps/dhdl.15.xvg... Loading in data from data/3-methylindole-38steps/dhdl.16.xvg... Loading in data from data/3-methylindole-38steps/dhdl.17.xvg... Loading in data from data/3-methylindole-38steps/dhdl.18.xvg... Loading in data from data/3-methylindole-38steps/dhdl.19.xvg... Loading in data from data/3-methylindole-38steps/dhdl.20.xvg... Loading in data from data/3-methylindole-38steps/dhdl.21.xvg... Loading in data from data/3-methylindole-38steps/dhdl.22.xvg... Loading in data from data/3-methylindole-38steps/dhdl.23.xvg... Loading in data from data/3-methylindole-38steps/dhdl.24.xvg... Loading in data from data/3-methylindole-38steps/dhdl.25.xvg... Loading in data from data/3-methylindole-38steps/dhdl.26.xvg... Loading in data from data/3-methylindole-38steps/dhdl.27.xvg... Loading in data from data/3-methylindole-38steps/dhdl.28.xvg... Loading in data from data/3-methylindole-38steps/dhdl.29.xvg... Loading in data from data/3-methylindole-38steps/dhdl.30.xvg... Loading in data from data/3-methylindole-38steps/dhdl.31.xvg... Loading in data from data/3-methylindole-38steps/dhdl.32.xvg... Loading in data from data/3-methylindole-38steps/dhdl.33.xvg... Loading in data from data/3-methylindole-38steps/dhdl.34.xvg... Loading in data from data/3-methylindole-38steps/dhdl.35.xvg... Loading in data from data/3-methylindole-38steps/dhdl.36.xvg... Loading in data from data/3-methylindole-38steps/dhdl.37.xvg... Number of correlated and uncorrelated samples: State N N_k N/N_k 0 251 140 1.80 1 251 145 1.73 2 251 186 1.35 3 251 209 1.20 4 251 238 1.05 5 251 162 1.55 6 251 251 1.00 7 251 176 1.43 8 251 182 1.38 9 251 113 2.23 10 251 146 1.73 11 251 251 1.00 12 251 251 1.00 13 251 169 1.49 14 251 201 1.25 15 251 223 1.13 16 251 205 1.23 17 251 228 1.10 18 251 183 1.37 19 251 251 1.00 20 251 219 1.15 21 251 223 1.12 22 251 167 1.50 23 251 183 1.37 24 251 109 2.30 25 251 251 1.00 26 251 178 1.41 27 251 251 1.00 28 251 198 1.27 29 251 251 1.00 30 251 178 1.41 31 251 251 1.00 32 251 189 1.33 33 251 208 1.21 34 251 196 1.28 35 251 251 1.00 36 251 243 1.03 37 251 238 1.05 Estimating the free energy change with MBAR... Estimating the free energy change with other methods... ------------ --------------------- --------------------- --------------------- --------------------- --------------------- --------------------- States TI (kJ/mol) TI-CUBIC (kJ/mol) DEXP (kJ/mol) IEXP (kJ/mol) BAR (kJ/mol) MBAR (kJ/mol) ------------ --------------------- --------------------- --------------------- --------------------- --------------------- --------------------- 0 -- 1 7.010 +- 0.093 7.028 +- 0.104 6.989 +- 0.139 7.109 +- 0.149 7.003 +- 0.092 7.009 +- 0.075 1 -- 2 6.072 +- 0.085 6.053 +- 0.095 6.095 +- 0.127 6.019 +- 0.129 6.052 +- 0.085 6.087 +- 0.056 2 -- 3 5.265 +- 0.071 5.254 +- 0.081 5.177 +- 0.101 5.353 +- 0.111 5.257 +- 0.069 5.259 +- 0.047 3 -- 4 4.564 +- 0.062 4.573 +- 0.072 4.621 +- 0.089 4.505 +- 0.094 4.551 +- 0.063 4.522 +- 0.041 4 -- 5 3.868 +- 0.063 3.841 +- 0.073 3.859 +- 0.078 3.910 +- 0.125 3.855 +- 0.061 3.873 +- 0.037 5 -- 6 3.351 +- 0.060 3.361 +- 0.069 3.298 +- 0.088 3.395 +- 0.079 3.352 +- 0.058 3.306 +- 0.033 6 -- 7 2.823 +- 0.055 2.814 +- 0.063 2.891 +- 0.068 2.754 +- 0.083 2.829 +- 0.054 2.811 +- 0.029 7 -- 8 2.363 +- 0.055 2.354 +- 0.063 2.262 +- 0.096 2.401 +- 0.077 2.364 +- 0.054 2.374 +- 0.028 8 -- 9 1.974 +- 0.055 1.984 +- 0.062 2.026 +- 0.075 1.913 +- 0.099 1.984 +- 0.054 1.976 +- 0.027 9 -- 10 1.543 +- 0.059 1.533 +- 0.066 1.586 +- 0.079 1.540 +- 0.082 1.541 +- 0.059 1.599 +- 0.030 10 -- 11 -5.240 +- 0.119 -5.083 +- 0.120 -4.892 +- 0.307 -5.163 +- 0.133 -4.997 +- 0.106 -5.035 +- 0.062 11 -- 12 -1.247 +- 0.097 -1.040 +- 0.114 -0.808 +- 0.129 -1.086 +- 0.127 -1.082 +- 0.092 -1.069 +- 0.062 12 -- 13 0.681 +- 0.123 0.729 +- 0.165 0.026 +- 0.751 0.785 +- 0.162 0.831 +- 0.113 0.913 +- 0.065 13 -- 14 0.741 +- 0.068 0.757 +- 0.075 0.700 +- 0.121 0.813 +- 0.082 0.765 +- 0.064 0.847 +- 0.034 14 -- 15 0.835 +- 0.067 0.837 +- 0.076 0.799 +- 0.147 0.824 +- 0.080 0.847 +- 0.064 0.954 +- 0.036 15 -- 16 0.865 +- 0.070 0.875 +- 0.081 0.785 +- 0.139 0.967 +- 0.090 0.885 +- 0.068 0.950 +- 0.039 16 -- 17 0.857 +- 0.076 0.837 +- 0.088 0.803 +- 0.137 0.953 +- 0.093 0.885 +- 0.073 0.854 +- 0.041 17 -- 18 0.773 +- 0.083 0.881 +- 0.106 0.621 +- 0.160 0.877 +- 0.108 0.785 +- 0.080 0.670 +- 0.042 18 -- 19 0.251 +- 0.053 0.210 +- 0.064 0.373 +- 0.088 0.170 +- 0.068 0.235 +- 0.054 0.255 +- 0.027 19 -- 20 0.075 +- 0.034 0.091 +- 0.037 -0.009 +- 0.057 0.118 +- 0.043 0.074 +- 0.033 0.079 +- 0.020 20 -- 21 -0.038 +- 0.039 -0.043 +- 0.045 0.100 +- 0.044 -0.095 +- 0.057 -0.040 +- 0.040 -0.017 +- 0.021 21 -- 22 -0.145 +- 0.046 -0.147 +- 0.053 -0.293 +- 0.082 -0.057 +- 0.060 -0.152 +- 0.045 -0.139 +- 0.023 22 -- 23 -0.271 +- 0.051 -0.248 +- 0.059 -0.164 +- 0.075 -0.332 +- 0.068 -0.272 +- 0.051 -0.293 +- 0.026 23 -- 24 -0.537 +- 0.071 -0.558 +- 0.081 -0.558 +- 0.093 -0.475 +- 0.101 -0.535 +- 0.068 -0.484 +- 0.029 24 -- 25 -0.705 +- 0.069 -0.694 +- 0.079 -0.867 +- 0.171 -0.648 +- 0.067 -0.674 +- 0.058 -0.714 +- 0.032 25 -- 26 -0.949 +- 0.056 -0.938 +- 0.065 -0.887 +- 0.075 -1.003 +- 0.085 -0.944 +- 0.056 -0.981 +- 0.034 26 -- 27 -1.297 +- 0.056 -1.300 +- 0.065 -1.254 +- 0.106 -1.372 +- 0.073 -1.314 +- 0.055 -1.276 +- 0.035 27 -- 28 -1.612 +- 0.058 -1.629 +- 0.066 -1.539 +- 0.072 -1.589 +- 0.094 -1.616 +- 0.058 -1.566 +- 0.035 28 -- 29 -1.797 +- 0.060 -1.792 +- 0.069 -1.882 +- 0.090 -1.694 +- 0.085 -1.796 +- 0.060 -1.794 +- 0.033 29 -- 30 -1.949 +- 0.053 -1.969 +- 0.061 -1.918 +- 0.072 -2.050 +- 0.085 -1.959 +- 0.054 -1.905 +- 0.028 30 -- 31 -1.928 +- 0.045 -1.943 +- 0.052 -2.025 +- 0.065 -1.818 +- 0.064 -1.916 +- 0.044 -1.888 +- 0.023 31 -- 32 -1.748 +- 0.035 -1.748 +- 0.041 -1.735 +- 0.048 -1.806 +- 0.050 -1.751 +- 0.036 -1.769 +- 0.018 32 -- 33 -1.527 +- 0.030 -1.531 +- 0.035 -1.587 +- 0.042 -1.453 +- 0.044 -1.521 +- 0.030 -1.583 +- 0.015 33 -- 34 -1.296 +- 0.026 -1.283 +- 0.029 -1.245 +- 0.037 -1.363 +- 0.038 -1.300 +- 0.026 -1.359 +- 0.012 34 -- 35 -1.985 +- 0.040 -2.043 +- 0.056 -1.978 +- 0.054 -1.975 +- 0.055 -1.982 +- 0.039 -1.993 +- 0.020 35 -- 36 -1.049 +- 0.029 -1.025 +- 0.034 -1.023 +- 0.039 -1.063 +- 0.043 -1.045 +- 0.028 -1.034 +- 0.016 36 -- 37 -0.181 +- 0.022 -0.187 +- 0.026 -0.183 +- 0.030 -0.168 +- 0.030 -0.173 +- 0.021 -0.148 +- 0.013 ------------ --------------------- --------------------- --------------------- --------------------- --------------------- --------------------- Coulomb: 38.832 +- 0.290 38.795 +- 0.296 38.804 +- 0.305 38.898 +- 0.334 38.788 +- 0.209 38.816 +- 0.266 vdWaals: -20.424 +- 0.452 -19.983 +- 0.456 -20.638 +- 0.943 -19.702 +- 0.431 -19.762 +- 0.314 -19.526 +- 0.384 TOTAL : 18.407 +- 0.537 18.812 +- 0.544 18.166 +- 0.991 19.196 +- 0.545 19.025 +- 0.378 19.290 +- 0.463 In the table shown are the free energy differences computed (by means of various methods) for each pair of adjacent states with TOTAL being the sum of the rows, thus yielding the free energy difference between the terminal states 0 and 37. Time spent: 0 hours, 0 minutes, and 3.30 seconds. Finished on Wed May 15 17:07:35 2013. The MBAR dF is /19.290/0.463 kJ/mol