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 42.64 0.37 12.30 0.52 42.31 0.36 20.03 2.49 1 2 30.25 0.17 4.58 0.05 4.15 0.20 4.45 0.24 2 3 21.34 0.02 1.00 0.03 1.01 0.02 1.47 0.02 3 4 15.03 0.03 0.76 0.02 0.76 0.02 1.25 0.01 4 5 9.25 0.02 0.65 0.02 0.66 0.02 1.14 0.01 5 6 4.18 0.01 0.48 0.01 0.49 0.01 1.02 0.01 6 7 -0.16 0.01 0.45 0.01 0.45 0.00 0.95 0.00 7 8 -3.81 0.00 0.37 0.01 0.37 0.01 0.88 0.01 8 9 -6.76 0.01 0.33 0.00 0.33 0.00 0.83 0.00 9 10 -9.06 0.01 0.32 0.01 0.32 0.00 0.80 0.00 10 11 -10.74 0.00 0.29 0.00 0.30 0.00 0.78 0.00 11 12 -11.82 0.01 0.30 0.01 0.31 0.01 0.78 0.01 12 13 -12.40 0.03 0.39 0.02 0.40 0.02 0.85 0.01 13 14 -12.46 0.02 0.36 0.04 0.38 0.04 0.90 0.01 14 15 -11.99 0.05 0.46 0.03 0.48 0.03 1.00 0.01 15 16 -11.10 0.03 0.57 0.03 0.59 0.03 1.11 0.01 16 17 -10.11 0.18 1.05 0.16 1.29 0.25 1.51 0.14 17 18 -8.98 0.24 1.18 0.27 1.33 0.33 1.81 0.13 18 19 -7.42 0.25 2.41 0.30 2.31 0.30 2.56 0.19 19 20 -5.67 0.30 36.97 0.55 10.23 0.80 14.17 1.94 Final results in kJ/mol: point 0 - 1, DG 109.91 +/- 0.95 point 1 - 2, DG 77.97 +/- 0.44 point 2 - 3, DG 55.00 +/- 0.05 point 3 - 4, DG 38.73 +/- 0.09 point 4 - 5, DG 23.84 +/- 0.05 point 5 - 6, DG 10.77 +/- 0.02 point 6 - 7, DG -0.41 +/- 0.03 point 7 - 8, DG -9.83 +/- 0.01 point 8 - 9, DG -17.43 +/- 0.02 point 9 - 10, DG -23.36 +/- 0.02 point 10 - 11, DG -27.68 +/- 0.01 point 11 - 12, DG -30.46 +/- 0.02 point 12 - 13, DG -31.96 +/- 0.08 point 13 - 14, DG -32.11 +/- 0.06 point 14 - 15, DG -30.90 +/- 0.12 point 15 - 16, DG -28.61 +/- 0.09 point 16 - 17, DG -26.05 +/- 0.46 point 17 - 18, DG -23.15 +/- 0.62 point 18 - 19, DG -19.12 +/- 0.65 point 19 - 20, DG -14.62 +/- 0.78 total 0 - 20, DG 0.54 +/- 2.62