Started on Wed May 15 17:06:50 2013 Reading metadata from data/3-methylindole-11steps/dhdl.0.xvg... Reading metadata from data/3-methylindole-11steps/dhdl.1.xvg... Reading metadata from data/3-methylindole-11steps/dhdl.2.xvg... Reading metadata from data/3-methylindole-11steps/dhdl.3.xvg... Reading metadata from data/3-methylindole-11steps/dhdl.4.xvg... Reading metadata from data/3-methylindole-11steps/dhdl.5.xvg... Reading metadata from data/3-methylindole-11steps/dhdl.6.xvg... Reading metadata from data/3-methylindole-11steps/dhdl.7.xvg... Reading metadata from data/3-methylindole-11steps/dhdl.8.xvg... Reading metadata from data/3-methylindole-11steps/dhdl.9.xvg... Reading metadata from data/3-methylindole-11steps/dhdl.10.xvg... 2 energy components found... First 100.0 ps (100 snapshots) will be discarded due to equilibration... Loading in data from data/3-methylindole-11steps/dhdl.0.xvg... Loading in data from data/3-methylindole-11steps/dhdl.1.xvg... Loading in data from data/3-methylindole-11steps/dhdl.2.xvg... Loading in data from data/3-methylindole-11steps/dhdl.3.xvg... Loading in data from data/3-methylindole-11steps/dhdl.4.xvg... Loading in data from data/3-methylindole-11steps/dhdl.5.xvg... Loading in data from data/3-methylindole-11steps/dhdl.6.xvg... Loading in data from data/3-methylindole-11steps/dhdl.7.xvg... Loading in data from data/3-methylindole-11steps/dhdl.8.xvg... Loading in data from data/3-methylindole-11steps/dhdl.9.xvg... Loading in data from data/3-methylindole-11steps/dhdl.10.xvg... Number of correlated and uncorrelated samples: State N N_k N/N_k 0 401 370 1.08 1 401 401 1.00 2 401 370 1.09 3 401 193 2.08 4 401 401 1.00 5 401 401 1.00 6 401 401 1.00 7 401 401 1.00 8 401 397 1.01 9 401 329 1.22 10 401 401 1.00 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 13.050 +- 0.107 13.022 +- 0.111 13.106 +- 0.178 12.920 +- 0.184 13.031 +- 0.109 13.040 +- 0.107 1 -- 2 13.754 +- 0.143 13.551 +- 0.165 13.251 +- 0.332 13.721 +- 0.407 13.545 +- 0.154 13.538 +- 0.145 2 -- 3 12.675 +- 0.229 12.166 +- 0.289 12.173 +- 0.548 12.006 +- 0.526 12.227 +- 0.228 12.077 +- 0.202 3 -- 4 -9.194 +- 0.295 -6.910 +- 0.346 -2.160 +- 0.532 -5.750 +- 0.405 -4.895 +- 0.290 -4.975 +- 0.260 4 -- 5 2.860 +- 0.199 3.442 +- 0.257 5.394 +- 0.291 3.858 +- 0.386 3.441 +- 0.212 3.419 +- 0.208 5 -- 6 -0.197 +- 0.225 0.509 +- 0.286 0.571 +- 0.652 0.716 +- 0.360 0.553 +- 0.217 0.531 +- 0.215 6 -- 7 -4.204 +- 0.194 -4.188 +- 0.219 -5.387 +- 1.174 -4.096 +- 0.353 -3.938 +- 0.216 -3.970 +- 0.215 7 -- 8 -7.360 +- 0.165 -8.074 +- 0.190 -7.595 +- 0.389 -9.287 +- 0.553 -8.623 +- 0.194 -8.733 +- 0.180 8 -- 9 -3.191 +- 0.046 -3.242 +- 0.048 -3.173 +- 0.061 -3.239 +- 0.075 -3.202 +- 0.045 -3.178 +- 0.039 9 -- 10 -2.158 +- 0.061 -2.055 +- 0.096 -2.023 +- 0.082 -2.083 +- 0.080 -2.055 +- 0.054 -2.015 +- 0.046 ------------ --------------------- --------------------- --------------------- --------------------- --------------------- --------------------- Coulomb: 39.479 +- 0.359 38.739 +- 0.380 38.529 +- 0.665 38.646 +- 0.690 38.802 +- 0.297 38.654 +- 0.335 vdWaals: -23.445 +- 0.652 -20.518 +- 0.650 -14.372 +- 1.528 -19.879 +- 0.940 -18.719 +- 0.515 -18.921 +- 0.594 TOTAL : 16.035 +- 0.744 18.221 +- 0.753 24.157 +- 1.666 18.767 +- 1.166 20.083 +- 0.594 19.734 +- 0.673 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 10. Time spent: 0 hours, 0 minutes, and 0.74 seconds. Finished on Wed May 15 17:06:50 2013. The MBAR dF is /19.734/0.673 kJ/mol