#======================================================================================== # Free energy perturbation #---------------------------------------------------------------------------------------- #forward/backward λ ΔΔA ΔA δε # #---------------------------------------------------------------------------------------- forward: 0.0000 0.0000 0.0000 0.0000 forward: 0.0100 3.7670 3.7670 0.0620 forward: 0.0500 11.7676 15.5346 0.0647 forward: 0.1000 14.0096 29.5442 0.0665 forward: 0.2000 -3.4063 26.1379 0.0896 forward: 0.3000 -5.9812 20.1567 0.1044 forward: 0.4000 -8.3851 11.7715 0.1274 forward: 0.5000 -9.0238 2.7478 0.1313 forward: 0.6000 -9.8398 -7.0920 0.1391 forward: 0.7000 -10.6884 -17.7804 0.1499 forward: 0.8000 -11.5038 -29.2842 0.1523 forward: 0.9000 -14.2869 -43.5711 0.2594 forward: 0.9500 -26.6512 -70.2223 0.2641 forward: 0.9900 -22.7041 -92.9265 0.2742 forward: 1.0000 -6.7268 -99.6533 0.3858 backward: 1.0000 0.0000 -99.6533 0.0000 backward: 0.9900 7.0672 -92.5861 0.0945 backward: 0.9500 22.4511 -70.1349 0.0978 backward: 0.9000 26.7656 -43.3693 0.1016 backward: 0.8000 13.6885 -29.6808 0.1669 backward: 0.7000 12.0504 -17.6304 0.1721 backward: 0.6000 10.2765 -7.3540 0.1795 backward: 0.5000 9.8855 2.5315 0.1841 backward: 0.4000 8.8818 11.4134 0.1874 backward: 0.3000 7.7312 19.1446 0.1906 backward: 0.2000 6.5370 25.6815 0.1960 backward: 0.1000 3.2208 28.9024 0.2167 backward: 0.0500 -14.1428 14.7595 0.2174 backward: 0.0100 -11.7099 3.0496 0.2187 backward: 0.0000 -3.4411 -0.3915 0.2528 Inaccuracy estimation ====================================================================================================== i i+δi P0_overlap_P1 δε(forward)/ε δε(backward)/ε ====================================================================================================== inaccuracy: 0.00000 0.01000 50.62 0.00 123.81 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 39.45 -1.34 -0.00 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 11.4223 11.4223 11.4223 0.0478 0.0478 BAR-estimator: 0.01000 0.05000 11.7375 23.1598 11.7375 0.0120 0.0493 BAR-estimator: 0.05000 0.10000 14.0982 37.2580 14.0982 0.0097 0.0502 BAR-estimator: 0.10000 0.20000 -3.3470 33.9110 -3.3470 0.0345 0.0609 BAR-estimator: 0.20000 0.30000 -5.9979 27.9131 -5.9979 0.0210 0.0644 BAR-estimator: 0.30000 0.40000 -7.6919 20.2212 -7.6919 0.0217 0.0680 BAR-estimator: 0.40000 0.50000 -8.8882 11.3330 -8.8882 0.0211 0.0712 BAR-estimator: 0.50000 0.60000 -9.8096 1.5233 -9.8096 0.0326 0.0783 BAR-estimator: 0.60000 0.70000 -10.5234 -9.0000 -10.5234 0.0176 0.0803 BAR-estimator: 0.70000 0.80000 -11.7671 -20.7672 -11.7671 0.0214 0.0831 BAR-estimator: 0.80000 0.90000 -13.8225 -34.5897 -13.8225 0.0230 0.0862 BAR-estimator: 0.90000 0.95000 -25.0038 -59.5934 -25.0038 0.0086 0.0866 BAR-estimator: 0.95000 0.99000 -22.7188 -82.3122 -22.7188 0.0146 0.0878 BAR-estimator: 0.99000 1.00000 -7.0085 -89.3207 -7.0085 0.0457 0.0990 BAR-estimator: total free energy change is -89.32071464053809 , total error is 0.09901395668211348