#======================================================================================== # Free energy perturbation #---------------------------------------------------------------------------------------- #forward/backward λ ∆∆A ∆A δε # #---------------------------------------------------------------------------------------- forward: 0.0000 0.0000 0.0000 0.0000 forward: 0.1000 -0.0882 -0.0882 0.0181 forward: 0.2000 -0.1600 -0.2482 0.0330 forward: 0.3000 -0.1515 -0.3997 0.0384 forward: 0.4000 -0.1659 -0.5655 0.0450 forward: 0.5000 -0.1501 -0.7156 0.0523 forward: 0.6000 -0.2032 -0.9188 0.0643 forward: 0.7000 -0.2830 -1.2018 0.0714 forward: 0.8000 -0.2114 -1.4132 0.0752 forward: 0.9000 -0.3123 -1.7255 0.0892 forward: 1.0000 -0.5124 -2.2379 0.1126 backward: 1.0000 0.0000 -2.2379 0.0000 backward: 0.1000 0.5584 -1.6796 0.0457 backward: 0.2000 0.4286 -1.2510 0.0603 backward: 0.3000 0.2512 -0.9997 0.0616 backward: 0.4000 0.2691 -0.7307 0.0682 backward: 0.5000 0.2592 -0.4714 0.0739 backward: 0.6000 0.1632 -0.3082 0.0755 backward: 0.7000 0.1516 -0.1566 0.0807 backward: 0.8000 0.1455 -0.0111 0.0827 backward: 0.9000 0.1696 0.1584 0.0849 backward: 1.0000 0.1307 0.2891 0.0869 Inaccuracy estimation ====================================================================================================== i ideltai P0_overlap_P1 forward_relative inaccuracy backward_relative inaccuracy ====================================================================================================== inaccuracy: 0.00000 0.10000 63.29 -0.30 0.10 inaccuracy: 0.10000 0.20000 65.17 -0.30 0.08 inaccuracy: 0.20000 0.30000 69.83 -0.29 0.07 inaccuracy: 0.30000 0.40000 69.23 -0.28 0.03 inaccuracy: 0.40000 0.50000 67.67 -0.29 0.02 inaccuracy: 0.50000 0.60000 63.37 -0.36 0.06 inaccuracy: 0.60000 0.70000 67.71 -0.29 0.05 inaccuracy: 0.70000 0.80000 67.37 -0.39 0.04 inaccuracy: 0.80000 0.90000 54.61 -0.64 0.04 inaccuracy: 0.90000 1.00000 50.95 -1.39 0.06 #================================================== # G-C expansion #-------------------------------------------------- #forward/backward ∆∆A ∆A # #-------------------------------------------------- for/back: gc: 0.0000 0.0000 forward: gc: 0.0314 0.0314 forward: gc: -0.0096 0.0218 forward: gc: -0.0142 0.0076 forward: gc: -0.0278 -0.0202 forward: gc: -0.0227 -0.0428 forward: gc: -0.0578 -0.1006 forward: gc: -0.1285 -0.2291 forward: gc: -0.0904 -0.3195 forward: gc: -0.1259 -0.4454 forward: gc: -0.1933 -0.6387 backward: gc: nan -0.6387 backward: gc: nan -0.6387 backward: gc: nan -0.6387 backward: gc: 2.4213 1.7827 backward: gc: nan 1.7827 backward: gc: 0.7536 2.5363 backward: gc: 0.7153 3.2516 backward: gc: 0.6663 3.9179 backward: gc: 0.8877 4.8056 backward: gc: 0.6212 5.4268 =================================================================================================================================== BAR ----------------------------------------------------------------------------------------------------------------------------------- BAR-estimator: lambda lambda+dlambda ddA dA C Dde de ----------------------------------------------------------------------------------------------------------------------------------- BAR-estimator: 0.00000 0.10000 -0.1542 -0.1542 -0.1542 0.0208 0.0208 BAR-estimator: 0.10000 0.20000 -0.1704 -0.3246 -0.1704 0.0226 0.0307 BAR-estimator: 0.20000 0.30000 -0.1543 -0.4789 -0.1543 0.0179 0.0355 BAR-estimator: 0.30000 0.40000 -0.1653 -0.6442 -0.1653 0.0203 0.0409 BAR-estimator: 0.40000 0.50000 -0.1653 -0.8095 -0.1653 0.0190 0.0451 BAR-estimator: 0.50000 0.60000 -0.2404 -1.0499 -0.2404 0.0187 0.0488 BAR-estimator: 0.60000 0.70000 -0.2762 -1.3261 -0.2762 0.0218 0.0535 BAR-estimator: 0.70000 0.80000 -0.2562 -1.5823 -0.2562 0.0155 0.0557 BAR-estimator: 0.80000 0.90000 -0.3882 -1.9705 -0.3882 0.0169 0.0582 BAR-estimator: 0.90000 1.00000 -0.5551 -2.5256 -0.5551 0.0212 0.0619 BAR-estimator: total free energy change is -2.525645221518234 , total error is 0.06192324630689953