lambda0.xvg: Ignoring set 'pV (kJ/mol)'. lambda0.xvg: 0.0 - 100.0; lambda = 0 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0 (1001 pts) delta H to 0.05 (1001 pts) lambda10.xvg: Ignoring set 'pV (kJ/mol)'. lambda10.xvg: 0.0 - 100.0; lambda = 0.5 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.45 (1001 pts) delta H to 0.5 (1001 pts) delta H to 0.55 (1001 pts) lambda11.xvg: Ignoring set 'pV (kJ/mol)'. lambda11.xvg: 0.0 - 100.0; lambda = 0.55 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.5 (1001 pts) delta H to 0.55 (1001 pts) delta H to 0.6 (1001 pts) lambda12.xvg: Ignoring set 'pV (kJ/mol)'. lambda12.xvg: 0.0 - 100.0; lambda = 0.6 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.55 (1001 pts) delta H to 0.6 (1001 pts) delta H to 0.65 (1001 pts) lambda13.xvg: Ignoring set 'pV (kJ/mol)'. lambda13.xvg: 0.0 - 100.0; lambda = 0.65 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.6 (1001 pts) delta H to 0.65 (1001 pts) delta H to 0.7 (1001 pts) lambda14.xvg: Ignoring set 'pV (kJ/mol)'. lambda14.xvg: 0.0 - 100.0; lambda = 0.7 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.65 (1001 pts) delta H to 0.7 (1001 pts) delta H to 0.75 (1001 pts) lambda15.xvg: Ignoring set 'pV (kJ/mol)'. lambda15.xvg: 0.0 - 100.0; lambda = 0.75 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.7 (1001 pts) delta H to 0.75 (1001 pts) delta H to 0.8 (1001 pts) lambda16.xvg: Ignoring set 'pV (kJ/mol)'. lambda16.xvg: 0.0 - 100.0; lambda = 0.8 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.75 (1001 pts) delta H to 0.8 (1001 pts) delta H to 0.85 (1001 pts) lambda17.xvg: Ignoring set 'pV (kJ/mol)'. lambda17.xvg: 0.0 - 100.0; lambda = 0.85 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.8 (1001 pts) delta H to 0.85 (1001 pts) delta H to 0.9 (1001 pts) lambda18.xvg: Ignoring set 'pV (kJ/mol)'. lambda18.xvg: 0.0 - 100.0; lambda = 0.9 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.85 (1001 pts) delta H to 0.9 (1001 pts) delta H to 0.95 (1001 pts) lambda19.xvg: Ignoring set 'pV (kJ/mol)'. lambda19.xvg: 0.0 - 100.0; lambda = 0.95 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.9 (1001 pts) delta H to 0.95 (1001 pts) delta H to 1 (1001 pts) lambda1.xvg: Ignoring set 'pV (kJ/mol)'. lambda1.xvg: 0.0 - 100.0; lambda = 0.05 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0 (1001 pts) delta H to 0.05 (1001 pts) delta H to 0.1 (1001 pts) lambda20.xvg: Ignoring set 'pV (kJ/mol)'. lambda20.xvg: 0.0 - 100.0; lambda = 1 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.95 (1001 pts) delta H to 1 (1001 pts) lambda2.xvg: Ignoring set 'pV (kJ/mol)'. lambda2.xvg: 0.0 - 100.0; lambda = 0.1 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.05 (1001 pts) delta H to 0.1 (1001 pts) delta H to 0.15 (1001 pts) lambda3.xvg: Ignoring set 'pV (kJ/mol)'. lambda3.xvg: 0.0 - 100.0; lambda = 0.15 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.1 (1001 pts) delta H to 0.15 (1001 pts) delta H to 0.2 (1001 pts) lambda4.xvg: Ignoring set 'pV (kJ/mol)'. lambda4.xvg: 0.0 - 100.0; lambda = 0.2 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.15 (1001 pts) delta H to 0.2 (1001 pts) delta H to 0.25 (1001 pts) lambda5.xvg: Ignoring set 'pV (kJ/mol)'. lambda5.xvg: 0.0 - 100.0; lambda = 0.25 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.2 (1001 pts) delta H to 0.25 (1001 pts) delta H to 0.3 (1001 pts) lambda6.xvg: Ignoring set 'pV (kJ/mol)'. lambda6.xvg: 0.0 - 100.0; lambda = 0.3 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.25 (1001 pts) delta H to 0.3 (1001 pts) delta H to 0.35 (1001 pts) lambda7.xvg: Ignoring set 'pV (kJ/mol)'. lambda7.xvg: 0.0 - 100.0; lambda = 0.35 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.3 (1001 pts) delta H to 0.35 (1001 pts) delta H to 0.4 (1001 pts) lambda8.xvg: Ignoring set 'pV (kJ/mol)'. lambda8.xvg: 0.0 - 100.0; lambda = 0.4 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.35 (1001 pts) delta H to 0.4 (1001 pts) delta H to 0.45 (1001 pts) lambda9.xvg: Ignoring set 'pV (kJ/mol)'. lambda9.xvg: 0.0 - 100.0; lambda = 0.45 dH/dl & foreign lambdas: dH/dl (fep-lambda) (1001 pts) delta H to 0.4 (1001 pts) delta H to 0.45 (1001 pts) delta H to 0.5 (1001 pts) Temperature: 310 K Detailed results in kT (see help for explanation): lam_A lam_B DG +/- s_A +/- s_B +/- stdev +/- 0 1 29.60 0.14 3.86 0.13 5.62 0.41 3.31 0.10 1 2 28.00 0.47 1.84 0.37 2.32 0.39 2.17 0.36 2 3 26.41 0.38 2.62 0.46 1.83 0.42 2.30 0.47 3 4 26.61 0.06 0.43 0.05 0.41 0.05 0.91 0.02 4 5 27.65 0.03 0.24 0.06 0.24 0.06 0.80 0.02 5 6 28.05 0.04 0.34 0.03 0.35 0.03 0.82 0.01 6 7 27.71 0.03 0.32 0.01 0.32 0.02 0.78 0.02 7 8 26.82 0.04 0.26 0.04 0.26 0.04 0.73 0.01 8 9 25.35 0.02 0.24 0.06 0.24 0.06 0.72 0.02 9 10 23.21 0.03 0.29 0.03 0.29 0.03 0.73 0.02 10 11 20.44 0.02 0.22 0.03 0.22 0.03 0.69 0.02 11 12 17.05 0.03 0.27 0.03 0.28 0.03 0.73 0.01 12 13 12.98 0.04 0.23 0.01 0.23 0.01 0.73 0.01 13 14 8.19 0.02 0.39 0.02 0.41 0.03 0.83 0.02 14 15 2.68 0.04 0.37 0.04 0.38 0.05 0.88 0.02 15 16 -3.59 0.07 0.64 0.05 0.66 0.05 1.08 0.03 16 17 -10.59 0.05 0.69 0.07 0.72 0.08 1.22 0.04 17 18 -18.16 0.12 1.20 0.07 1.25 0.06 1.66 0.04 18 19 -27.57 0.38 4.00 0.44 4.48 0.43 3.86 0.59 19 20 -38.60 3.54 57.11 2.25 17.02 3.13 57.75 1.70 Final results in kJ/mol: point 0 - 1, DG 76.29 +/- 0.35 point 1 - 2, DG 72.16 +/- 1.22 point 2 - 3, DG 68.07 +/- 0.97 point 3 - 4, DG 68.58 +/- 0.17 point 4 - 5, DG 71.26 +/- 0.09 point 5 - 6, DG 72.30 +/- 0.09 point 6 - 7, DG 71.43 +/- 0.09 point 7 - 8, DG 69.14 +/- 0.11 point 8 - 9, DG 65.35 +/- 0.05 point 9 - 10, DG 59.83 +/- 0.08 point 10 - 11, DG 52.69 +/- 0.06 point 11 - 12, DG 43.94 +/- 0.07 point 12 - 13, DG 33.45 +/- 0.10 point 13 - 14, DG 21.12 +/- 0.05 point 14 - 15, DG 6.91 +/- 0.10 point 15 - 16, DG -9.25 +/- 0.19 point 16 - 17, DG -27.29 +/- 0.12 point 17 - 18, DG -46.81 +/- 0.30 point 18 - 19, DG -71.05 +/- 0.99 point 19 - 20, DG -99.49 +/- 9.12 total 0 - 20, DG 598.63 +/- 7.27