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 47.50 0.11 4.01 0.12 4.91 0.48 3.44 0.07 1 2 34.00 0.08 2.69 0.08 2.99 0.08 2.88 0.08 2 3 25.37 0.15 0.68 0.17 0.75 0.18 1.51 0.07 3 4 17.92 0.15 1.70 0.13 1.57 0.15 1.87 0.10 4 5 11.07 0.02 0.82 0.03 0.80 0.03 1.30 0.02 5 6 5.68 0.02 0.61 0.02 0.61 0.03 1.16 0.01 6 7 1.05 0.01 0.57 0.03 0.57 0.03 1.12 0.01 7 8 -3.03 0.03 0.64 0.03 0.64 0.03 1.12 0.01 8 9 -6.47 0.04 0.55 0.02 0.55 0.02 1.07 0.00 9 10 -9.28 0.03 0.60 0.04 0.60 0.05 1.08 0.02 10 11 -11.24 0.03 0.29 0.04 0.29 0.04 0.98 0.01 11 12 -12.61 0.02 0.59 0.03 0.59 0.03 1.07 0.01 12 13 -13.69 0.02 0.57 0.03 0.57 0.03 1.08 0.01 13 14 -14.39 0.10 0.78 0.13 0.81 0.14 1.24 0.07 14 15 -15.12 0.12 1.16 0.12 1.14 0.12 1.47 0.07 15 16 -15.17 0.08 0.77 0.02 0.77 0.03 1.27 0.01 16 17 -13.82 0.05 0.41 0.07 0.41 0.07 1.18 0.02 17 18 -12.30 0.07 1.27 0.10 1.32 0.12 1.64 0.06 18 19 -11.67 0.19 2.28 0.14 2.15 0.14 2.39 0.11 19 20 -13.12 0.20 3.35 0.35 3.44 0.20 3.09 0.17 Final results in kJ/mol: point 0 - 1, DG 122.44 +/- 0.28 point 1 - 2, DG 87.64 +/- 0.20 point 2 - 3, DG 65.39 +/- 0.39 point 3 - 4, DG 46.19 +/- 0.39 point 4 - 5, DG 28.54 +/- 0.05 point 5 - 6, DG 14.63 +/- 0.05 point 6 - 7, DG 2.71 +/- 0.03 point 7 - 8, DG -7.80 +/- 0.08 point 8 - 9, DG -16.68 +/- 0.09 point 9 - 10, DG -23.91 +/- 0.07 point 10 - 11, DG -28.97 +/- 0.09 point 11 - 12, DG -32.51 +/- 0.05 point 12 - 13, DG -35.30 +/- 0.06 point 13 - 14, DG -37.09 +/- 0.26 point 14 - 15, DG -38.97 +/- 0.31 point 15 - 16, DG -39.11 +/- 0.21 point 16 - 17, DG -35.62 +/- 0.14 point 17 - 18, DG -31.71 +/- 0.18 point 18 - 19, DG -30.08 +/- 0.49 point 19 - 20, DG -33.82 +/- 0.52 total 0 - 20, DG -24.03 +/- 2.17