Reading data/3-methylindole-11steps//dhdl.0.xvg... Reading data/3-methylindole-11steps//dhdl.1.xvg... Reading data/3-methylindole-11steps//dhdl.2.xvg... Reading data/3-methylindole-11steps//dhdl.3.xvg... Reading data/3-methylindole-11steps//dhdl.4.xvg... Reading data/3-methylindole-11steps//dhdl.5.xvg... Reading data/3-methylindole-11steps//dhdl.6.xvg... Reading data/3-methylindole-11steps//dhdl.7.xvg... Reading data/3-methylindole-11steps//dhdl.8.xvg... Reading data/3-methylindole-11steps//dhdl.9.xvg... Reading data/3-methylindole-11steps//dhdl.10.xvg... Correlation times: [ 1.08454527 1. 1.08515973 2.07670271 1. 1. 1. 1. 1.00908466 1.22057167 1. ] number of uncorrelated samples: [370 401 370 193 401 401 401 401 397 329 401] Solving for MBAR estimate... Using embedded C++ helper code. K = 11, L = 11, N_max = 401, total samples = 4065 N_k = [370 401 370 193 401 401 401 401 397 329 401] Initializing free energies to zero. relative_change = 1.000 iteration 0 : DeltaF = 5.257 relative_change = 0.000 iteration 1 : DeltaF = 5.258 relative_change = 0.000 Convergence achieved. Converged to tolerance of 4.787230e-07 in 2 iterations (5 function evaluations) DeltaF = 5.258 relative_change = 1.000 iteration 0 : DeltaF = 5.458 relative_change = 0.001 iteration 1 : DeltaF = 5.465 relative_change = 0.000 Convergence achieved. Converged to tolerance of 6.185281e-06 in 2 iterations (5 function evaluations) DeltaF = 5.465 relative_change = 1.000 iteration 0 : DeltaF = 4.967 relative_change = 0.007 iteration 1 : DeltaF = 4.934 relative_change = 0.000 Convergence achieved. Converged to tolerance of 4.245149e-05 in 2 iterations (5 function evaluations) DeltaF = 4.933 relative_change = 1.000 iteration 0 : DeltaF = -1.951 relative_change = 0.012 iteration 1 : DeltaF = -1.975 relative_change = 0.000 Convergence achieved. Converged to tolerance of 1.869626e-04 in 2 iterations (5 function evaluations) DeltaF = -1.975 relative_change = 1.000 iteration 0 : DeltaF = 1.489 relative_change = 0.068 iteration 1 : DeltaF = 1.395 relative_change = 0.004 iteration 2 : DeltaF = 1.389 relative_change = 0.000 Convergence achieved. Converged to tolerance of 2.915501e-04 in 3 iterations (6 function evaluations) DeltaF = 1.389 relative_change = 1.000 iteration 0 : DeltaF = 0.174 relative_change = 0.218 iteration 1 : DeltaF = 0.222 relative_change = 0.003 iteration 2 : DeltaF = 0.223 relative_change = 0.000 Convergence achieved. Converged to tolerance of 4.267252e-05 in 3 iterations (6 function evaluations) DeltaF = 0.223 relative_change = 1.000 iteration 0 : DeltaF = -1.646 relative_change = 0.035 iteration 1 : DeltaF = -1.590 relative_change = 0.000 Convergence achieved. Converged to tolerance of 4.277347e-04 in 2 iterations (5 function evaluations) DeltaF = -1.589 relative_change = 1.000 iteration 0 : DeltaF = -3.449 relative_change = 0.008 iteration 1 : DeltaF = -3.479 relative_change = 0.000 Convergence achieved. Converged to tolerance of 1.025189e-04 in 2 iterations (5 function evaluations) DeltaF = -3.479 relative_change = 1.000 iteration 0 : DeltaF = -1.292 relative_change = 0.000 iteration 1 : DeltaF = -1.292 relative_change = 0.000 Convergence achieved. Converged to tolerance of 5.597906e-11 in 2 iterations (5 function evaluations) DeltaF = -1.292 relative_change = 1.000 iteration 0 : DeltaF = -0.829 relative_change = 0.000 iteration 1 : DeltaF = -0.829 relative_change = 0.000 Convergence achieved. Converged to tolerance of 2.548652e-10 in 2 iterations (5 function evaluations) DeltaF = -0.829 initialized MBAR with BAR with values: f_k = [ 0. 5.2578585 10.7232382 15.65660513 13.68165797 15.07018056 15.29314718 13.70397869 10.22483063 8.9327814 8.1036378 ] Determining dimensionless free energies by Newton-Raphson iteration. There are 11 states with samples. Newton-Raphson iteration 0 current f_k for states with samples = 0.0000 5.2582 10.7233 15.6506 13.6725 15.0601 15.2822 13.6917 10.2081 8.9171 8.0895 relative max_delta = 1.066027e-03 Newton-Raphson iteration 1 current f_k for states with samples = 0.0000 5.2615 10.7239 15.5968 13.5896 14.9691 15.1834 13.5815 10.0579 8.7755 7.9626 relative max_delta = 9.631120e-03 Newton-Raphson iteration 2 current f_k for states with samples = 0.0000 5.2615 10.7238 15.5969 13.5894 14.9689 15.1832 13.5813 10.0577 8.7754 7.9625 relative max_delta = 1.612579e-05 Newton-Raphson iteration 3 current f_k for states with samples = 0.0000 5.2615 10.7238 15.5969 13.5894 14.9689 15.1832 13.5813 10.0577 8.7754 7.9625 relative max_delta = 3.797559e-10 Newton-Raphson iteration 4 current f_k for states with samples = 0.0000 5.2615 10.7238 15.5969 13.5894 14.9689 15.1832 13.5813 10.0577 8.7754 7.9625 relative max_delta = 1.775572e-12 Converged to tolerance of 1.775572e-12 in 5 Newton-Raphson iterations. Recomputing all free energies... current f_k for all states = 0.0000 5.2615 10.7238 15.5969 13.5894 14.9689 15.1832 13.5813 10.0577 8.7754 7.9625 Final dimensionless free energies f_k = [ 0. 5.26149055 10.72382421 15.59689152 13.58942899 14.96893246 15.18320813 13.5812653 10.05768013 8.77537326 7.96245667] Computing normalized weights... Estimating entropic and enthalpic contributions... Free energy difference (dG) between states 0 and 10 7.962 +/- 0.271 kT 19.734 +/- 0.673 kJ*mol^-1 Enthalpic contribution (dH) by endpoint method 59.155 +/- 5.142 kT 146.607 +/- 12.744 kJ*mol^-1 Entropic contribution (T*dS) by endpoint method 51.193 +/- 5.149 kT 425.749 +/- 42.824 J*mol^-1*K^-1 Enthalpic contribution (dH) by MBAR 56.609 +/- 4.251 kT 140.297 +/- 10.536 kJ*mol^-1 Entropic contribution (T*dS) by MBAR 48.647 +/- 4.258 kT Entropy (dS) by MBAR 404.575 +/- 35.415 J*mol^-1*K^-1 Note that the enthalpic and entropic contributions have correlated errors, since dG = dH - T*dS.