lambda0.xvg: Ignoring set 'pV (kJ/mol)'. lambda0.xvg: 0.0 - 1500.0; lambda = 0 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0 (15001 pts) delta H to 0.05 (15001 pts) lambda10.xvg: Ignoring set 'pV (kJ/mol)'. lambda10.xvg: 0.0 - 1500.0; lambda = 0.5 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.45 (15001 pts) delta H to 0.5 (15001 pts) delta H to 0.55 (15001 pts) lambda11.xvg: Ignoring set 'pV (kJ/mol)'. lambda11.xvg: 0.0 - 1500.0; lambda = 0.55 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.5 (15001 pts) delta H to 0.55 (15001 pts) delta H to 0.6 (15001 pts) lambda12.xvg: Ignoring set 'pV (kJ/mol)'. lambda12.xvg: 0.0 - 1500.0; lambda = 0.6 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.55 (15001 pts) delta H to 0.6 (15001 pts) delta H to 0.65 (15001 pts) lambda13.xvg: Ignoring set 'pV (kJ/mol)'. lambda13.xvg: 0.0 - 1500.0; lambda = 0.65 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.6 (15001 pts) delta H to 0.65 (15001 pts) delta H to 0.7 (15001 pts) lambda14.xvg: Ignoring set 'pV (kJ/mol)'. lambda14.xvg: 0.0 - 1500.0; lambda = 0.7 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.65 (15001 pts) delta H to 0.7 (15001 pts) delta H to 0.75 (15001 pts) lambda15.xvg: Ignoring set 'pV (kJ/mol)'. lambda15.xvg: 0.0 - 1500.0; lambda = 0.75 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.7 (15001 pts) delta H to 0.75 (15001 pts) delta H to 0.8 (15001 pts) lambda16.xvg: Ignoring set 'pV (kJ/mol)'. lambda16.xvg: 0.0 - 1500.0; lambda = 0.8 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.75 (15001 pts) delta H to 0.8 (15001 pts) delta H to 0.85 (15001 pts) lambda17.xvg: Ignoring set 'pV (kJ/mol)'. lambda17.xvg: 0.0 - 1500.0; lambda = 0.85 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.8 (15001 pts) delta H to 0.85 (15001 pts) delta H to 0.9 (15001 pts) lambda18.xvg: Ignoring set 'pV (kJ/mol)'. lambda18.xvg: 0.0 - 1500.0; lambda = 0.9 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.85 (15001 pts) delta H to 0.9 (15001 pts) delta H to 0.95 (15001 pts) lambda19.xvg: Ignoring set 'pV (kJ/mol)'. lambda19.xvg: 0.0 - 1500.0; lambda = 0.95 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.9 (15001 pts) delta H to 0.95 (15001 pts) delta H to 1 (15001 pts) lambda1.xvg: Ignoring set 'pV (kJ/mol)'. lambda1.xvg: 0.0 - 1500.0; lambda = 0.05 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0 (15001 pts) delta H to 0.05 (15001 pts) delta H to 0.1 (15001 pts) lambda20.xvg: Ignoring set 'pV (kJ/mol)'. lambda20.xvg: 0.0 - 1500.0; lambda = 1 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.95 (15001 pts) delta H to 1 (15001 pts) lambda2.xvg: Ignoring set 'pV (kJ/mol)'. lambda2.xvg: 0.0 - 1500.0; lambda = 0.1 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.05 (15001 pts) delta H to 0.1 (15001 pts) delta H to 0.15 (15001 pts) lambda3.xvg: Ignoring set 'pV (kJ/mol)'. lambda3.xvg: 0.0 - 1500.0; lambda = 0.15 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.1 (15001 pts) delta H to 0.15 (15001 pts) delta H to 0.2 (15001 pts) lambda4.xvg: Ignoring set 'pV (kJ/mol)'. lambda4.xvg: 0.0 - 1500.0; lambda = 0.2 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.15 (15001 pts) delta H to 0.2 (15001 pts) delta H to 0.25 (15001 pts) lambda5.xvg: Ignoring set 'pV (kJ/mol)'. lambda5.xvg: 0.0 - 1500.0; lambda = 0.25 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.2 (15001 pts) delta H to 0.25 (15001 pts) delta H to 0.3 (15001 pts) lambda6.xvg: Ignoring set 'pV (kJ/mol)'. lambda6.xvg: 0.0 - 1500.0; lambda = 0.3 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.25 (15001 pts) delta H to 0.3 (15001 pts) delta H to 0.35 (15001 pts) lambda7.xvg: Ignoring set 'pV (kJ/mol)'. lambda7.xvg: 0.0 - 1500.0; lambda = 0.35 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.3 (15001 pts) delta H to 0.35 (15001 pts) delta H to 0.4 (15001 pts) lambda8.xvg: Ignoring set 'pV (kJ/mol)'. lambda8.xvg: 0.0 - 1500.0; lambda = 0.4 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.35 (15001 pts) delta H to 0.4 (15001 pts) delta H to 0.45 (15001 pts) lambda9.xvg: Ignoring set 'pV (kJ/mol)'. lambda9.xvg: 0.0 - 1500.0; lambda = 0.45 dH/dl & foreign lambdas: dH/dl (fep-lambda) (15001 pts) delta H to 0.4 (15001 pts) delta H to 0.45 (15001 pts) delta H to 0.5 (15001 pts) Samples in time interval: 0.000 - 1500.000 Removing samples outside of: 500.000 - 1500.000 Writing histogram to histogram.xvg Temperature: 310 K Detailed results in kT (see help for explanation): lam_A lam_B DG +/- s_A +/- s_B +/- stdev +/- 0 1 40.69 0.18 13.77 0.11 42.66 0.21 30.94 3.00 1 2 28.21 0.15 2.32 0.38 2.13 0.17 2.30 0.16 2 3 21.21 0.02 1.00 0.02 1.03 0.02 1.48 0.01 3 4 14.91 0.01 0.72 0.02 0.73 0.02 1.25 0.01 4 5 9.22 0.01 0.59 0.01 0.59 0.01 1.12 0.01 5 6 4.17 0.01 0.52 0.01 0.53 0.01 1.04 0.01 6 7 -0.18 0.01 0.42 0.01 0.42 0.01 0.95 0.01 7 8 -3.83 0.01 0.39 0.01 0.40 0.01 0.89 0.01 8 9 -6.81 0.01 0.34 0.01 0.34 0.01 0.84 0.01 9 10 -9.12 0.01 0.32 0.01 0.31 0.01 0.81 0.00 10 11 -10.81 0.00 0.31 0.00 0.31 0.00 0.79 0.00 11 12 -11.90 0.00 0.30 0.01 0.30 0.01 0.79 0.00 12 13 -12.49 0.03 0.40 0.04 0.41 0.04 0.87 0.02 13 14 -12.59 0.03 0.40 0.04 0.41 0.05 0.92 0.02 14 15 -12.17 0.02 0.49 0.04 0.51 0.04 1.02 0.01 15 16 -11.34 0.02 0.60 0.03 0.62 0.04 1.15 0.01 16 17 -10.22 0.05 0.91 0.05 0.99 0.06 1.40 0.03 17 18 -9.06 0.12 1.41 0.06 1.56 0.07 1.84 0.05 18 19 -8.04 0.18 2.70 0.13 2.41 0.11 2.63 0.09 19 20 -6.03 0.20 36.30 0.27 8.47 0.23 12.62 0.96 Final results in kJ/mol: point 0 - 1, DG 104.88 +/- 0.46 point 1 - 2, DG 72.72 +/- 0.39 point 2 - 3, DG 54.67 +/- 0.05 point 3 - 4, DG 38.43 +/- 0.03 point 4 - 5, DG 23.75 +/- 0.02 point 5 - 6, DG 10.75 +/- 0.03 point 6 - 7, DG -0.46 +/- 0.02 point 7 - 8, DG -9.87 +/- 0.03 point 8 - 9, DG -17.55 +/- 0.03 point 9 - 10, DG -23.52 +/- 0.01 point 10 - 11, DG -27.87 +/- 0.01 point 11 - 12, DG -30.68 +/- 0.01 point 12 - 13, DG -32.20 +/- 0.07 point 13 - 14, DG -32.44 +/- 0.08 point 14 - 15, DG -31.37 +/- 0.05 point 15 - 16, DG -29.22 +/- 0.05 point 16 - 17, DG -26.34 +/- 0.13 point 17 - 18, DG -23.35 +/- 0.32 point 18 - 19, DG -20.72 +/- 0.45 point 19 - 20, DG -15.55 +/- 0.51 total 0 - 20, DG -15.94 +/- 0.95