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) 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 45.53 0.63 9.79 0.84 42.93 1.15 13.60 5.08 1 2 34.22 0.15 2.04 0.16 2.19 0.18 2.29 0.11 2 3 26.56 0.11 1.44 0.10 1.39 0.11 1.74 0.06 3 4 19.45 0.09 1.01 0.08 1.03 0.08 1.46 0.04 4 5 13.27 0.11 0.63 0.07 0.63 0.07 1.26 0.03 5 6 7.61 0.04 0.96 0.05 0.97 0.06 1.36 0.04 6 7 2.54 0.06 0.67 0.02 0.66 0.02 1.19 0.01 7 8 -1.76 0.07 0.74 0.08 0.74 0.08 1.19 0.04 8 9 -5.53 0.08 0.71 0.06 0.70 0.06 1.14 0.03 9 10 -8.34 0.04 0.40 0.02 0.40 0.02 1.00 0.01 10 11 -10.37 0.03 0.50 0.02 0.50 0.02 1.02 0.01 11 12 -12.01 0.04 0.61 0.04 0.60 0.04 1.05 0.02 12 13 -13.30 0.07 0.73 0.03 0.73 0.03 1.13 0.01 13 14 -14.23 0.13 0.85 0.06 0.85 0.06 1.23 0.03 14 15 -14.30 0.06 0.46 0.14 0.44 0.14 1.08 0.04 15 16 -13.50 0.09 0.60 0.05 0.59 0.04 1.15 0.02 16 17 -12.66 0.03 1.04 0.06 1.05 0.07 1.40 0.03 17 18 -11.53 0.07 1.06 0.03 1.06 0.03 1.48 0.01 18 19 -9.62 0.08 1.68 0.11 1.72 0.13 1.93 0.08 19 20 -7.37 0.65 39.31 1.47 6.54 1.05 7.60 3.10 Final results in kJ/mol: point 0 - 1, DG 117.36 +/- 1.63 point 1 - 2, DG 88.20 +/- 0.39 point 2 - 3, DG 68.45 +/- 0.27 point 3 - 4, DG 50.12 +/- 0.22 point 4 - 5, DG 34.19 +/- 0.28 point 5 - 6, DG 19.62 +/- 0.10 point 6 - 7, DG 6.55 +/- 0.16 point 7 - 8, DG -4.55 +/- 0.18 point 8 - 9, DG -14.25 +/- 0.20 point 9 - 10, DG -21.51 +/- 0.10 point 10 - 11, DG -26.73 +/- 0.08 point 11 - 12, DG -30.96 +/- 0.11 point 12 - 13, DG -34.27 +/- 0.18 point 13 - 14, DG -36.68 +/- 0.35 point 14 - 15, DG -36.85 +/- 0.15 point 15 - 16, DG -34.80 +/- 0.23 point 16 - 17, DG -32.64 +/- 0.08 point 17 - 18, DG -29.73 +/- 0.19 point 18 - 19, DG -24.80 +/- 0.21 point 19 - 20, DG -19.00 +/- 1.68 total 0 - 20, DG 37.73 +/- 1.94