#======================================================================================== # Free energy perturbation #---------------------------------------------------------------------------------------- #forward/backward λ ΔΔA ΔA δε # #---------------------------------------------------------------------------------------- forward: 0.0000 0.0000 0.0000 0.0000 forward: 0.0100 3.8025 3.8025 0.0281 forward: 0.0500 11.7414 15.5440 0.0286 forward: 0.1000 14.0789 29.6229 0.0303 forward: 0.2000 -3.2680 26.3549 0.0363 forward: 0.3000 -6.0201 20.3348 0.0380 forward: 0.4000 -7.8311 12.5037 0.0406 forward: 0.5000 -8.8458 3.6579 0.0695 forward: 0.6000 -9.8366 -6.1786 0.0698 forward: 0.7000 -10.5678 -16.7464 0.0702 forward: 0.8000 -11.6329 -28.3793 0.0856 forward: 0.9000 -13.7812 -42.1605 0.0989 forward: 0.9500 -26.7313 -68.8918 0.0992 forward: 0.9900 -22.8488 -91.7406 0.1471 forward: 1.0000 -6.5996 -98.3403 0.1909 backward: 1.0000 0.0000 -98.3403 0.0000 backward: 0.9900 7.0153 -91.3249 0.0302 backward: 0.9500 22.7239 -68.6010 0.0676 backward: 0.9000 26.7795 -41.8214 0.0680 backward: 0.8000 13.7723 -28.0491 0.0720 backward: 0.7000 11.9053 -16.1438 0.0814 backward: 0.6000 10.4722 -5.6716 0.0818 backward: 0.5000 9.7685 4.0969 0.0820 backward: 0.4000 8.9354 13.0324 0.0931 backward: 0.3000 7.6047 20.6371 0.0942 backward: 0.2000 5.9706 26.6076 0.0952 backward: 0.1000 3.3571 29.9647 0.1335 backward: 0.0500 -14.1181 15.8466 0.1337 backward: 0.0100 -11.7300 4.1166 0.1343 backward: 0.0000 -3.4231 0.6935 0.1400 Inaccuracy estimation ====================================================================================================== i i+δi P0_overlap_P1 δε(forward)/ε δε(backward)/ε ====================================================================================================== inaccuracy: 0.00000 0.01000 49.03 0.00 130.05 inaccuracy: 0.01000 0.05000 57.21 0.75 3.36 inaccuracy: 0.05000 0.10000 63.10 0.94 1.84 inaccuracy: 0.10000 0.20000 17.82 -3.96 0.10 inaccuracy: 0.20000 0.30000 26.10 -4.11 -1.50 inaccuracy: 0.30000 0.40000 32.71 -3.61 -1.86 inaccuracy: 0.40000 0.50000 30.57 -4.37 -2.52 inaccuracy: 0.50000 0.60000 34.62 -4.16 -2.40 inaccuracy: 0.60000 0.70000 33.67 -4.67 -2.72 inaccuracy: 0.70000 0.80000 22.68 -7.77 -4.84 inaccuracy: 0.80000 0.90000 18.46 -11.96 -6.30 inaccuracy: 0.90000 0.95000 37.62 -8.84 -7.08 inaccuracy: 0.95000 0.99000 37.82 -10.25 -4.98 inaccuracy: 0.99000 1.00000 40.99 -152.36 -4.53 =================================================================================================================================== BAR ----------------------------------------------------------------------------------------------------------------------------------- BAR-estimator: λ λ+δλ ΔΔA ΔA C Δδe δe ----------------------------------------------------------------------------------------------------------------------------------- BAR-estimator: 0.00000 0.01000 3.8055 3.8055 3.8055 0.0277 0.0277 BAR-estimator: 0.01000 0.05000 11.7405 15.5460 11.7405 0.0133 0.0307 BAR-estimator: 0.05000 0.10000 14.0989 29.6449 14.0989 0.0054 0.0312 BAR-estimator: 0.10000 0.20000 -3.3449 26.3000 -3.3449 0.0286 0.0423 BAR-estimator: 0.20000 0.30000 -5.9978 20.3022 -5.9978 0.0257 0.0495 BAR-estimator: 0.30000 0.40000 -7.6919 12.6103 -7.6919 0.0160 0.0520 BAR-estimator: 0.40000 0.50000 -8.8883 3.7220 -8.8883 0.0289 0.0595 BAR-estimator: 0.50000 0.60000 -9.8099 -6.0879 -9.8099 0.0178 0.0621 BAR-estimator: 0.60000 0.70000 -10.5238 -16.6118 -10.5238 0.0215 0.0657 BAR-estimator: 0.70000 0.80000 -11.7678 -28.3796 -11.7678 0.0165 0.0678 BAR-estimator: 0.80000 0.90000 -13.8259 -42.2055 -13.8259 0.0066 0.0681 BAR-estimator: 0.90000 0.95000 -26.7436 -68.9491 -26.7436 0.0067 0.0684 BAR-estimator: 0.95000 0.99000 -22.7228 -91.6719 -22.7228 0.0069 0.0687 BAR-estimator: 0.99000 1.00000 -7.0318 -98.7037 -7.0318 0.0175 0.0709 BAR-estimator: total free energy change is -98.7037132059109 , total error is 0.07093475906066159