acetic_acid_vac~acetic_acid_aq

Results calculated with edgembar version 3.2 on Mon Jul 29 16:47:39 2024 using the command:

edgembar_omp --halves --fwdrev ./acetic_acid_vac~acetic_acid_aq.xml

There are a total of 1 errors and 3 warnings. The most severe errors (without repeats) are listed below.

Errors reported because most of the simulation should be discarded:
ΔG(ref,STA,#3,λ:0.00000000)

Warnings reported because most of the simulation should be discarded:
ΔG(tgt,STA,#2,λ:1.00000000)
ΔG(tgt,STA,#3,λ:0.68332000)
ΔG(tgt,STA,#5,λ:0.48496000)

⟨ΔΔG⟩ Shifted Edge Objective Function (kcal/mol)

The objective function polynomial fit is of the form:

F(x) = c0 + c2*(x-x0)^2 + c3*(x-x0)^3

where x0=-5.9885597042e+00 c0=2.0562995816e+00 c2=2.2793823707e-03 c3=-2.7504992315e-05. The plot excludes the c0 term.

A cubic fit produces a Pearson correlation of 1.00000.

A quadratic fit produces a Pearson correlation of 0.99932.

⟨ΔΔG⟩ acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	⟨ΔΔG⟩ acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The relative free energy ⟨ΔΔG⟩ is the difference in complexed and solvated environments:
⟨ΔΔG⟩ = ⟨ΔG(tgt,STA)⟩ - ⟨ΔG(ref,STA)⟩
Click here to see ⟨ΔG(tgt,STA)⟩
Click here to see ⟨ΔG(ref,STA)⟩

Decomposition of ⟨ΔΔG⟩ into environmental ΔG values

Sampling	⟨ΔΔG⟩	⟨ΔG(tgt)⟩	⟨ΔG(ref)⟩	⟨f_eq⟩	⟨g_prod⟩
Prod.	-5.989 ± 0.013	-70.692 ± 0.012	-64.704 ± 0.005	0.22	1
75% Eq.	-5.970 ± 0.030	-70.671 ± 0.028	-64.701 ± 0.010	0.75
50% Eq.	-5.983 ± 0.016	-70.686 ± 0.015	-64.703 ± 0.007	0.50
25% Eq.	-5.985 ± 0.016	-70.688 ± 0.015	-64.704 ± 0.005	0.25
0% Eq.	-5.997 ± 0.018	-70.699 ± 0.017	-64.702 ± 0.004	0.00

Comparison of ⟨ΔΔG⟩ MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-6.178 ± 0.019	-0.189 ± 0.023	8.222
Natural Cubic	-6.033 ± 0.019	-0.045 ± 0.023	1.919
Clamped Cubic	-5.993 ± 0.017	-0.005 ± 0.022	0.224
MBAR	-5.989 ± 0.013

⟨ΔG(tgt,STA)⟩ acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	⟨ΔG(tgt,STA)⟩ acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The free energy ⟨ΔG(tgt,STA)⟩ is the average:
⟨ΔG(tgt,STA)⟩ = (1/4) [ ΔG(tgt,STA,#2) + ΔG(tgt,STA,#3) + ΔG(tgt,STA,#4) + ΔG(tgt,STA,#5) ]
Click here to see ΔG(tgt,STA,#2)
Click here to see ΔG(tgt,STA,#3)
Click here to see ΔG(tgt,STA,#4)
Click here to see ΔG(tgt,STA,#5)
The free energy ⟨ΔG(tgt,STA)⟩ was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩

Decomposition of ⟨ΔG(tgt,STA)⟩ into trials

Sampling	⟨ΔG(tgt,STA)⟩	ΔG(tgt,STA,#2)	ΔG(tgt,STA,#3)	ΔG(tgt,STA,#4)	ΔG(tgt,STA,#5)
Prod.	-70.692 ± 0.012	-70.714 ± 0.012	-70.700 ± 0.009	-70.663 ± 0.010	-70.693 ± 0.010
75% Eq.	-70.671 ± 0.028	-70.616 ± 0.044	-70.697 ± 0.046	-70.665 ± 0.028	-70.706 ± 0.033
50% Eq.	-70.686 ± 0.015	-70.704 ± 0.023	-70.685 ± 0.022	-70.659 ± 0.017	-70.695 ± 0.024
25% Eq.	-70.688 ± 0.015	-70.710 ± 0.021	-70.689 ± 0.020	-70.657 ± 0.017	-70.698 ± 0.017
0% Eq.	-70.699 ± 0.017	-70.725 ± 0.022	-70.715 ± 0.008	-70.654 ± 0.015	-70.703 ± 0.013

Comparison of ⟨ΔG(tgt,STA)⟩ MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-72.626 ± 0.018	-1.933 ± 0.021	90.581
Natural Cubic	-71.713 ± 0.017	-1.020 ± 0.021	48.952
Clamped Cubic	-70.671 ± 0.015	0.022 ± 0.020	1.103
MBAR	-70.692 ± 0.012

⟨ΔG(ref,STA)⟩ acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	⟨ΔG(ref,STA)⟩ acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The free energy ⟨ΔG(ref,STA)⟩ is the average:
⟨ΔG(ref,STA)⟩ = (1/4) [ ΔG(ref,STA,#2) + ΔG(ref,STA,#3) + ΔG(ref,STA,#4) + ΔG(ref,STA,#5) ]
Click here to see ΔG(ref,STA,#2)
Click here to see ΔG(ref,STA,#3)
Click here to see ΔG(ref,STA,#4)
Click here to see ΔG(ref,STA,#5)
The free energy ⟨ΔG(ref,STA)⟩ was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩

Decomposition of ⟨ΔG(ref,STA)⟩ into trials

Sampling	⟨ΔG(ref,STA)⟩	ΔG(ref,STA,#2)	ΔG(ref,STA,#3)	ΔG(ref,STA,#4)	ΔG(ref,STA,#5)
Prod.	-64.704 ± 0.005	-64.716 ± 0.005	-64.702 ± 0.003	-64.700 ± 0.005	-64.698 ± 0.005
75% Eq.	-64.701 ± 0.010	-64.724 ± 0.009	-64.681 ± 0.011	-64.704 ± 0.012	-64.696 ± 0.008
50% Eq.	-64.703 ± 0.007	-64.720 ± 0.008	-64.694 ± 0.007	-64.703 ± 0.007	-64.694 ± 0.007
25% Eq.	-64.704 ± 0.005	-64.716 ± 0.006	-64.698 ± 0.006	-64.705 ± 0.007	-64.697 ± 0.006
0% Eq.	-64.702 ± 0.004	-64.709 ± 0.005	-64.702 ± 0.004	-64.703 ± 0.006	-64.694 ± 0.004

Comparison of ⟨ΔG(ref,STA)⟩ MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-66.448 ± 0.007	-1.744 ± 0.009	203.523
Natural Cubic	-65.680 ± 0.009	-0.976 ± 0.010	94.137
Clamped Cubic	-64.678 ± 0.008	0.026 ± 0.009	2.881
MBAR	-64.704 ± 0.005

ΔG(tgt,STA,#2) acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	ΔG(tgt,STA,#2) acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(tgt,STA,#2) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(tgt,STA)⟩

ΔG(tgt,STA,#2)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.65	7800	1	1	4200	1	12000	0.65	0.96
0.83927000	-1.247 ± 0.005	0.00	0	1	1	12000	1	12000	0.53	0.94	0.95
0.77517000	-3.323 ± 0.007	0.00	0	1	1	12000	1	12000	0.53	0.95	0.92
0.72564000	-5.953 ± 0.008	0.00	0	1	1	12000	1	12000	0.58	0.95	0.92
0.68332000	-8.987 ± 0.011	0.55	6600	1	1	5400	1	12000	0.60	0.95	0.92
0.64539000	-12.319 ± 0.012	0.40	4800	1	1	7200	1	12000	0.63	0.96	0.94
0.61038000	-15.882 ± 0.012	0.25	3000	1	1	9000	1	12000	0.65	0.96	0.93
0.57739000	-19.623 ± 0.011	0.35	4200	1	1	7800	1	12000	0.69	0.96	0.94
0.54580000	-23.500 ± 0.010	0.25	3000	1	1	9000	1	12000	0.70	0.97	0.96
0.51512000	-27.487 ± 0.009	0.40	4800	1	1	7200	1	12000	0.70	0.96	0.96
0.48496000	-31.565 ± 0.008	0.45	5400	1	1	6600	1	12000	0.71	0.97	0.96
0.45492000	-35.726 ± 0.006	0.45	5400	1	1	6600	1	12000	0.71	0.96	0.96
0.42461000	-39.959 ± 0.005	0.45	5400	1	1	6600	1	12000	0.72	0.97	0.96
0.39356000	-44.253 ± 0.005	0.25	3000	1	1	9000	1	12000	0.73	0.96	0.96
0.36117000	-48.606 ± 0.006	0.45	5400	1	1	6600	1	12000	0.72	0.96	0.95
0.32657000	-53.013 ± 0.008	0.20	2400	1	1	9600	1	12000	0.71	0.96	0.96
0.28832000	-57.466 ± 0.009	0.50	6000	1	1	6000	1	12000	0.76	0.96	0.96
0.24357000	-61.950 ± 0.010	0.15	1800	1	1	10200	1	12000	0.73	0.96	0.95
0.18461000	-66.438 ± 0.011	0.60	7200	1	1	4800	1	12000	0.72	0.96	0.95
0.00000000	-70.714 ± 0.012	0.20	2400	1	1	9600	1	12000			0.96

Comparison of ΔG(tgt,STA,#2) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-72.610 ± 0.029	-1.896 ± 0.031	60.882
Natural Cubic	-71.705 ± 0.036	-0.991 ± 0.038	26.135
Clamped Cubic	-70.660 ± 0.031	0.054 ± 0.033	1.626
MBAR	-70.714 ± 0.012

ΔG(tgt,STA,#2) DV/DL (kcal/mol)

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(tgt,STA,#2).
Average single pass num. steps: 1622.2. Round trips/replica: 92.0. Total num. round trips: 1840.5

λ	AR (fwd)
1.00000000	0.57
0.83927000	0.56
0.77517000	0.56
0.72564000	0.56
0.68332000	0.57
0.64539000	0.57
0.61038000	0.57
0.57739000	0.57
0.54580000	0.57
0.51512000	0.58
0.48496000	0.57
0.45492000	0.57
0.42461000	0.55
0.39356000	0.54
0.36117000	0.52
0.32657000	0.49
0.28832000	0.46
0.24357000	0.44
0.18461000	0.55

ΔG(tgt,STA,#3) acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	ΔG(tgt,STA,#3) acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(tgt,STA,#3) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(tgt,STA)⟩

ΔG(tgt,STA,#3)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.00	0	1	1	12000	1	12000	0.63	0.96
0.83927000	-1.238 ± 0.003	0.45	5400	1	1	6600	1	12000	0.53	0.94	0.95
0.77517000	-3.303 ± 0.005	0.00	0	1	1	12000	1	12000	0.52	0.95	0.91
0.72564000	-5.925 ± 0.007	0.00	0	1	1	12000	1	12000	0.56	0.95	0.93
0.68332000	-8.967 ± 0.008	0.70	8400	1	1	3600	1	12000	0.61	0.95	0.92
0.64539000	-12.315 ± 0.009	0.00	0	1	1	12000	1	12000	0.64	0.96	0.95
0.61038000	-15.890 ± 0.009	0.00	0	1	1	12000	1	12000	0.65	0.96	0.95
0.57739000	-19.640 ± 0.008	0.00	0	1	1	12000	1	12000	0.68	0.97	0.96
0.54580000	-23.522 ± 0.007	0.15	1800	1	1	10200	1	12000	0.71	0.97	0.96
0.51512000	-27.510 ± 0.006	0.45	5400	1	1	6600	1	12000	0.68	0.96	0.96
0.48496000	-31.588 ± 0.007	0.20	2400	1	1	9600	1	12000	0.71	0.97	0.96
0.45492000	-35.748 ± 0.007	0.00	0	1	1	12000	1	12000	0.72	0.97	0.96
0.42461000	-39.979 ± 0.007	0.25	3000	1	1	9000	1	12000	0.72	0.97	0.96
0.39356000	-44.275 ± 0.006	0.25	3000	1	1	9000	1	12000	0.73	0.96	0.95
0.36117000	-48.629 ± 0.005	0.05	600	1	1	11400	1	12000	0.73	0.97	0.96
0.32657000	-53.032 ± 0.005	0.00	0	1	1	12000	1	12000	0.74	0.96	0.96
0.28832000	-57.476 ± 0.006	0.50	6000	1	1	6000	1	12000	0.72	0.96	0.95
0.24357000	-61.952 ± 0.006	0.00	0	1	1	12000	1	12000	0.72	0.96	0.96
0.18461000	-66.432 ± 0.007	0.15	1800	1	1	10200	1	12000	0.77	0.97	0.95
0.00000000	-70.700 ± 0.009	0.25	3000	1	1	9000	1	12000			0.95

Comparison of ΔG(tgt,STA,#3) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-72.640 ± 0.027	-1.940 ± 0.028	68.921
Natural Cubic	-71.726 ± 0.033	-1.026 ± 0.034	30.053
Clamped Cubic	-70.684 ± 0.028	0.016 ± 0.030	0.521
MBAR	-70.700 ± 0.009

ΔG(tgt,STA,#3) DV/DL (kcal/mol)

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(tgt,STA,#3).
Average single pass num. steps: 1604.7. Round trips/replica: 92.9. Total num. round trips: 1858.5

λ	AR (fwd)
1.00000000	0.57
0.83927000	0.56
0.77517000	0.56
0.72564000	0.56
0.68332000	0.57
0.64539000	0.57
0.61038000	0.57
0.57739000	0.57
0.54580000	0.57
0.51512000	0.57
0.48496000	0.57
0.45492000	0.56
0.42461000	0.55
0.39356000	0.54
0.36117000	0.52
0.32657000	0.49
0.28832000	0.45
0.24357000	0.44
0.18461000	0.55

ΔG(tgt,STA,#4) acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	ΔG(tgt,STA,#4) acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(tgt,STA,#4) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(tgt,STA)⟩

ΔG(tgt,STA,#4)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.00	0	1	1	12000	1	12000	0.62	0.96
0.83927000	-1.241 ± 0.003	0.45	5400	1	1	6600	1	12000	0.54	0.94	0.96
0.77517000	-3.312 ± 0.005	0.05	600	1	1	11400	1	12000	0.53	0.95	0.92
0.72564000	-5.936 ± 0.006	0.00	0	1	1	12000	1	12000	0.58	0.95	0.93
0.68332000	-8.974 ± 0.006	0.25	3000	1	1	9000	1	12000	0.59	0.96	0.93
0.64539000	-12.320 ± 0.005	0.00	0	1	1	12000	1	12000	0.64	0.96	0.95
0.61038000	-15.896 ± 0.005	0.00	0	1	1	12000	1	12000	0.66	0.96	0.95
0.57739000	-19.642 ± 0.005	0.30	3600	1	1	8400	1	12000	0.70	0.96	0.95
0.54580000	-23.521 ± 0.005	0.35	4200	1	1	7800	1	12000	0.68	0.96	0.95
0.51512000	-27.508 ± 0.005	0.25	3000	1	1	9000	1	12000	0.71	0.97	0.96
0.48496000	-31.581 ± 0.005	0.50	6000	1	1	6000	1	12000	0.71	0.96	0.96
0.45492000	-35.734 ± 0.005	0.20	2400	1	1	9600	1	12000	0.71	0.97	0.96
0.42461000	-39.958 ± 0.005	0.25	3000	1	1	9000	1	12000	0.72	0.96	0.96
0.39356000	-44.246 ± 0.005	0.00	0	1	1	12000	1	12000	0.72	0.97	0.96
0.36117000	-48.596 ± 0.006	0.30	3600	1	1	8400	1	12000	0.73	0.96	0.96
0.32657000	-52.999 ± 0.006	0.00	0	1	1	12000	1	12000	0.72	0.96	0.96
0.28832000	-57.444 ± 0.006	0.20	2400	1	1	9600	1	12000	0.75	0.96	0.96
0.24357000	-61.917 ± 0.008	0.25	3000	1	1	9000	1	12000	0.72	0.96	0.96
0.18461000	-66.394 ± 0.009	0.00	0	1	1	12000	1	12000	0.74	0.97	0.95
0.00000000	-70.663 ± 0.010	0.00	0	1	1	12000	1	12000			0.96

Comparison of ΔG(tgt,STA,#4) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-72.603 ± 0.026	-1.940 ± 0.028	70.033
Natural Cubic	-71.713 ± 0.031	-1.050 ± 0.033	31.791
Clamped Cubic	-70.661 ± 0.027	0.002 ± 0.029	0.075
MBAR	-70.663 ± 0.010

ΔG(tgt,STA,#4) DV/DL (kcal/mol)

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(tgt,STA,#4).
Average single pass num. steps: 1555.4. Round trips/replica: 96.0. Total num. round trips: 1920.0

λ	AR (fwd)
1.00000000	0.57
0.83927000	0.56
0.77517000	0.56
0.72564000	0.56
0.68332000	0.57
0.64539000	0.57
0.61038000	0.57
0.57739000	0.57
0.54580000	0.58
0.51512000	0.57
0.48496000	0.57
0.45492000	0.56
0.42461000	0.55
0.39356000	0.54
0.36117000	0.52
0.32657000	0.49
0.28832000	0.45
0.24357000	0.44
0.18461000	0.55

ΔG(tgt,STA,#5) acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	ΔG(tgt,STA,#5) acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(tgt,STA,#5) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(tgt,STA)⟩

ΔG(tgt,STA,#5)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.00	0	1	1	12000	1	12000	0.63	0.96
0.83927000	-1.245 ± 0.004	0.15	1800	1	1	10200	1	12000	0.52	0.94	0.94
0.77517000	-3.314 ± 0.006	0.55	6600	1	1	5400	1	12000	0.53	0.94	0.93
0.72564000	-5.935 ± 0.007	0.35	4200	1	1	7800	1	12000	0.57	0.95	0.91
0.68332000	-8.966 ± 0.008	0.00	0	1	1	12000	1	12000	0.60	0.96	0.94
0.64539000	-12.307 ± 0.009	0.15	1800	1	1	10200	1	12000	0.63	0.96	0.95
0.61038000	-15.877 ± 0.008	0.55	6600	1	1	5400	1	12000	0.67	0.96	0.95
0.57739000	-19.621 ± 0.008	0.30	3600	1	1	8400	1	12000	0.68	0.96	0.95
0.54580000	-23.501 ± 0.008	0.30	3600	1	1	8400	1	12000	0.69	0.96	0.96
0.51512000	-27.493 ± 0.007	0.00	0	1	1	12000	1	12000	0.70	0.97	0.95
0.48496000	-31.572 ± 0.006	0.65	7800	1	1	4200	1	12000	0.71	0.96	0.94
0.45492000	-35.730 ± 0.006	0.05	600	1	1	11400	1	12000	0.72	0.97	0.96
0.42461000	-39.960 ± 0.007	0.30	3600	1	1	8400	1	12000	0.72	0.96	0.96
0.39356000	-44.257 ± 0.008	0.25	3000	1	1	9000	1	12000	0.72	0.96	0.96
0.36117000	-48.612 ± 0.008	0.40	4800	1	1	7200	1	12000	0.73	0.96	0.95
0.32657000	-53.015 ± 0.008	0.00	0	1	1	12000	1	12000	0.73	0.96	0.96
0.28832000	-57.461 ± 0.009	0.15	1800	1	1	10200	1	12000	0.71	0.96	0.96
0.24357000	-61.939 ± 0.010	0.30	3600	1	1	8400	1	12000	0.74	0.96	0.96
0.18461000	-66.424 ± 0.010	0.10	1200	1	1	10800	1	12000	0.73	0.97	0.96
0.00000000	-70.693 ± 0.010	0.35	4200	1	1	7800	1	12000			0.96

Comparison of ΔG(tgt,STA,#5) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-72.650 ± 0.027	-1.957 ± 0.029	67.813
Natural Cubic	-71.708 ± 0.031	-1.015 ± 0.033	30.868
Clamped Cubic	-70.678 ± 0.027	0.015 ± 0.029	0.502
MBAR	-70.693 ± 0.010

ΔG(tgt,STA,#5) DV/DL (kcal/mol)

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(tgt,STA,#5).
Average single pass num. steps: 1621.0. Round trips/replica: 91.9. Total num. round trips: 1837.5

λ	AR (fwd)
1.00000000	0.57
0.83927000	0.56
0.77517000	0.56
0.72564000	0.56
0.68332000	0.57
0.64539000	0.57
0.61038000	0.57
0.57739000	0.57
0.54580000	0.57
0.51512000	0.57
0.48496000	0.57
0.45492000	0.57
0.42461000	0.56
0.39356000	0.54
0.36117000	0.52
0.32657000	0.49
0.28832000	0.46
0.24357000	0.44
0.18461000	0.55

ΔG(ref,STA,#2) acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	ΔG(ref,STA,#2) acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(ref,STA,#2) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(ref,STA)⟩

ΔG(ref,STA,#2)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.00	0	1	1	12000	1	12000	0.99	1.00
0.83927000	-1.722 ± 0.001	0.15	1800	1	1	10200	1	12000	0.97	1.00	1.00
0.77517000	-4.270 ± 0.001	0.60	7200	1	1	4800	1	12000	0.95	1.00	1.00
0.72564000	-7.189 ± 0.002	0.35	4200	1	1	7800	1	12000	0.94	1.00	1.00
0.68332000	-10.347 ± 0.002	0.35	4200	1	1	7800	1	12000	0.94	1.00	1.00
0.64539000	-13.672 ± 0.003	0.30	3600	1	1	8400	1	12000	0.96	1.00	1.00
0.61038000	-17.115 ± 0.003	0.35	4200	1	1	7800	1	12000	0.96	1.00	1.00
0.57739000	-20.646 ± 0.003	0.00	0	1	1	12000	1	12000	0.96	1.00	1.00
0.54580000	-24.239 ± 0.003	0.00	0	1	1	12000	1	12000	0.96	1.00	1.00
0.51512000	-27.880 ± 0.004	0.15	1800	1	1	10200	1	12000	0.98	1.00	1.00
0.48496000	-31.553 ± 0.004	0.10	1200	1	1	10800	1	12000	0.98	1.00	1.00
0.45492000	-35.251 ± 0.004	0.40	4800	1	1	7200	1	12000	0.96	1.00	1.00
0.42461000	-38.965 ± 0.004	0.20	2400	1	1	9600	1	12000	0.97	1.00	1.00
0.39356000	-42.689 ± 0.004	0.00	0	1	1	12000	1	12000	0.98	1.00	1.00
0.36117000	-46.417 ± 0.004	0.25	3000	1	1	9000	1	12000	0.99	1.00	1.00
0.32657000	-50.145 ± 0.004	0.45	5400	1	1	6600	1	12000	0.97	1.00	1.00
0.28832000	-53.866 ± 0.004	0.40	4800	1	1	7200	1	12000	0.99	1.00	1.00
0.24357000	-57.572 ± 0.004	0.20	2400	1	1	9600	1	12000	0.98	1.00	1.00
0.18461000	-61.246 ± 0.004	0.50	6000	1	1	6000	1	12000	0.96	1.00	1.00
0.00000000	-64.716 ± 0.005	0.40	4800	1	1	7200	1	12000			1.00

Comparison of ΔG(ref,STA,#2) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-66.467 ± 0.007	-1.752 ± 0.008	207.504
Natural Cubic	-65.705 ± 0.009	-0.989 ± 0.010	101.305
Clamped Cubic	-64.699 ± 0.007	0.017 ± 0.009	1.939
MBAR	-64.716 ± 0.005

ΔG(ref,STA,#2) DV/DL (kcal/mol)

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(ref,STA,#2).
Average single pass num. steps: 114.7. Round trips/replica: 1306.6. Total num. round trips: 26132.0

λ	AR (fwd)
1.00000000	0.87
0.83927000	0.88
0.77517000	0.88
0.72564000	0.89
0.68332000	0.89
0.64539000	0.89
0.61038000	0.88
0.57739000	0.88
0.54580000	0.88
0.51512000	0.88
0.48496000	0.88
0.45492000	0.87
0.42461000	0.87
0.39356000	0.87
0.36117000	0.86
0.32657000	0.85
0.28832000	0.85
0.24357000	0.85
0.18461000	0.90

ΔG(ref,STA,#3) acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	ΔG(ref,STA,#3) acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(ref,STA,#3) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(ref,STA)⟩

ΔG(ref,STA,#3)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.55	6600	1	1	5400	1	12000	0.98	1.00
0.83927000	-1.721 ± 0.001	0.00	0	1	1	12000	1	12000	0.96	1.00	1.00
0.77517000	-4.269 ± 0.001	0.25	3000	1	1	9000	1	12000	0.96	1.00	1.00
0.72564000	-7.187 ± 0.001	0.55	6600	1	1	5400	1	12000	0.94	1.00	1.00
0.68332000	-10.344 ± 0.001	0.25	3000	1	1	9000	1	12000	0.95	1.00	1.00
0.64539000	-13.668 ± 0.002	0.00	0	1	1	12000	1	12000	0.94	1.00	1.00
0.61038000	-17.112 ± 0.002	0.00	0	1	1	12000	1	12000	0.96	1.00	1.00
0.57739000	-20.642 ± 0.002	0.35	4200	1	1	7800	1	12000	0.96	1.00	1.00
0.54580000	-24.235 ± 0.002	0.20	2400	1	1	9600	1	12000	0.97	1.00	1.00
0.51512000	-27.875 ± 0.002	0.00	0	1	1	12000	1	12000	0.96	1.00	1.00
0.48496000	-31.548 ± 0.002	0.00	0	1	1	12000	1	12000	0.98	1.00	1.00
0.45492000	-35.245 ± 0.003	0.40	4800	1	1	7200	1	12000	0.98	1.00	1.00
0.42461000	-38.959 ± 0.003	0.00	0	1	1	12000	1	12000	0.98	1.00	1.00
0.39356000	-42.683 ± 0.003	0.00	0	1	1	12000	1	12000	0.98	1.00	1.00
0.36117000	-46.411 ± 0.003	0.25	3000	1	1	9000	1	12000	0.98	1.00	1.00
0.32657000	-50.137 ± 0.003	0.10	1200	1	1	10800	1	12000	0.99	1.00	1.00
0.28832000	-53.857 ± 0.003	0.35	4200	1	1	7800	1	12000	0.98	1.00	1.00
0.24357000	-57.563 ± 0.003	0.00	0	1	1	12000	1	12000	0.97	1.00	1.00
0.18461000	-61.234 ± 0.003	0.30	3600	1	1	8400	1	12000	0.96	1.00	1.00
0.00000000	-64.702 ± 0.003	0.75	9000	1	1	3000	1	12000			1.00

Comparison of ΔG(ref,STA,#3) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-66.444 ± 0.007	-1.742 ± 0.007	235.985
Natural Cubic	-65.670 ± 0.008	-0.968 ± 0.009	109.828
Clamped Cubic	-64.670 ± 0.007	0.032 ± 0.008	4.096
MBAR	-64.702 ± 0.003

ΔG(ref,STA,#3) DV/DL (kcal/mol)

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(ref,STA,#3).
Average single pass num. steps: 114.8. Round trips/replica: 1306.3. Total num. round trips: 26126.5

λ	AR (fwd)
1.00000000	0.87
0.83927000	0.88
0.77517000	0.88
0.72564000	0.89
0.68332000	0.89
0.64539000	0.89
0.61038000	0.88
0.57739000	0.88
0.54580000	0.88
0.51512000	0.88
0.48496000	0.88
0.45492000	0.87
0.42461000	0.87
0.39356000	0.87
0.36117000	0.86
0.32657000	0.85
0.28832000	0.85
0.24357000	0.86
0.18461000	0.90

ΔG(ref,STA,#4) acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	ΔG(ref,STA,#4) acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(ref,STA,#4) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(ref,STA)⟩

ΔG(ref,STA,#4)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.25	3000	1	1	9000	1	12000	0.99	1.00
0.83927000	-1.721 ± 0.001	0.00	0	1	1	12000	1	12000	0.97	1.00	1.00
0.77517000	-4.268 ± 0.001	0.00	0	1	1	12000	1	12000	0.95	1.00	1.00
0.72564000	-7.186 ± 0.002	0.30	3600	1	1	8400	1	12000	0.95	1.00	1.00
0.68332000	-10.343 ± 0.002	0.00	0	1	1	12000	1	12000	0.94	1.00	1.00
0.64539000	-13.667 ± 0.003	0.50	6000	1	1	6000	1	12000	0.95	1.00	1.00
0.61038000	-17.110 ± 0.003	0.25	3000	1	1	9000	1	12000	0.96	1.00	1.00
0.57739000	-20.640 ± 0.003	0.00	0	1	1	12000	1	12000	0.95	1.00	1.00
0.54580000	-24.233 ± 0.004	0.00	0	1	1	12000	1	12000	0.98	1.00	1.00
0.51512000	-27.873 ± 0.004	0.40	4800	1	1	7200	1	12000	0.97	1.00	1.00
0.48496000	-31.545 ± 0.004	0.00	0	1	1	12000	1	12000	0.97	1.00	1.00
0.45492000	-35.243 ± 0.004	0.00	0	1	1	12000	1	12000	0.98	1.00	1.00
0.42461000	-38.956 ± 0.004	0.00	0	1	1	12000	1	12000	0.98	1.00	1.00
0.39356000	-42.679 ± 0.004	0.25	3000	1	1	9000	1	12000	0.98	1.00	1.00
0.36117000	-46.406 ± 0.004	0.45	5400	1	1	6600	1	12000	0.98	1.00	1.00
0.32657000	-50.133 ± 0.004	0.20	2400	1	1	9600	1	12000	0.98	1.00	1.00
0.28832000	-53.853 ± 0.005	0.00	0	1	1	12000	1	12000	0.98	1.00	1.00
0.24357000	-57.558 ± 0.005	0.05	600	1	1	11400	1	12000	0.98	1.00	1.00
0.18461000	-61.231 ± 0.005	0.00	0	1	1	12000	1	12000	0.96	1.00	1.00
0.00000000	-64.700 ± 0.005	0.00	0	1	1	12000	1	12000			1.00

Comparison of ΔG(ref,STA,#4) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-66.442 ± 0.006	-1.743 ± 0.008	215.945
Natural Cubic	-65.674 ± 0.008	-0.974 ± 0.009	107.610
Clamped Cubic	-64.672 ± 0.007	0.028 ± 0.008	3.318
MBAR	-64.700 ± 0.005

ΔG(ref,STA,#4) DV/DL (kcal/mol)

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(ref,STA,#4).
Average single pass num. steps: 114.4. Round trips/replica: 1310.0. Total num. round trips: 26200.5

λ	AR (fwd)
1.00000000	0.88
0.83927000	0.88
0.77517000	0.88
0.72564000	0.88
0.68332000	0.89
0.64539000	0.89
0.61038000	0.89
0.57739000	0.88
0.54580000	0.88
0.51512000	0.88
0.48496000	0.88
0.45492000	0.87
0.42461000	0.87
0.39356000	0.87
0.36117000	0.86
0.32657000	0.85
0.28832000	0.85
0.24357000	0.86
0.18461000	0.90

ΔG(ref,STA,#5) acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	ΔG(ref,STA,#5) acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(ref,STA,#5) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(ref,STA)⟩

ΔG(ref,STA,#5)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.25	3000	1	1	9000	1	12000	0.99	1.00
0.83927000	-1.721 ± 0.001	0.00	0	1	1	12000	1	12000	0.96	1.00	1.00
0.77517000	-4.268 ± 0.001	0.00	0	1	1	12000	1	12000	0.94	1.00	1.00
0.72564000	-7.186 ± 0.001	0.45	5400	1	1	6600	1	12000	0.95	1.00	1.00
0.68332000	-10.343 ± 0.002	0.35	4200	1	1	7800	1	12000	0.95	1.00	1.00
0.64539000	-13.668 ± 0.002	0.00	0	1	1	12000	1	12000	0.96	1.00	1.00
0.61038000	-17.112 ± 0.002	0.25	3000	1	1	9000	1	12000	0.96	1.00	1.00
0.57739000	-20.643 ± 0.002	0.45	5400	1	1	6600	1	12000	0.96	1.00	1.00
0.54580000	-24.237 ± 0.003	0.30	3600	1	1	8400	1	12000	0.97	1.00	1.00
0.51512000	-27.878 ± 0.003	0.00	0	1	1	12000	1	12000	0.97	1.00	1.00
0.48496000	-31.551 ± 0.003	0.20	2400	1	1	9600	1	12000	0.97	1.00	1.00
0.45492000	-35.248 ± 0.003	0.25	3000	1	1	9000	1	12000	0.98	1.00	1.00
0.42461000	-38.962 ± 0.004	0.10	1200	1	1	10800	1	12000	0.97	1.00	1.00
0.39356000	-42.685 ± 0.004	0.55	6600	1	1	5400	1	12000	0.98	1.00	1.00
0.36117000	-46.412 ± 0.004	0.25	3000	1	1	9000	1	12000	0.98	1.00	1.00
0.32657000	-50.138 ± 0.004	0.30	3600	1	1	8400	1	12000	0.99	1.00	1.00
0.28832000	-53.856 ± 0.004	0.25	3000	1	1	9000	1	12000	0.98	1.00	1.00
0.24357000	-57.560 ± 0.005	0.40	4800	1	1	7200	1	12000	0.97	1.00	1.00
0.18461000	-61.231 ± 0.005	0.50	6000	1	1	6000	1	12000	0.97	1.00	1.00
0.00000000	-64.698 ± 0.005	0.00	0	1	1	12000	1	12000			1.00

Comparison of ΔG(ref,STA,#5) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-66.439 ± 0.007	-1.741 ± 0.009	201.580
Natural Cubic	-65.670 ± 0.009	-0.972 ± 0.010	96.813
Clamped Cubic	-64.669 ± 0.007	0.029 ± 0.009	3.242
MBAR	-64.698 ± 0.005

ΔG(ref,STA,#5) DV/DL (kcal/mol)

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(ref,STA,#5).
Average single pass num. steps: 114.8. Round trips/replica: 1305.3. Total num. round trips: 26106.5

λ	AR (fwd)
1.00000000	0.88
0.83927000	0.88
0.77517000	0.88
0.72564000	0.89
0.68332000	0.89
0.64539000	0.89
0.61038000	0.88
0.57739000	0.88
0.54580000	0.88
0.51512000	0.88
0.48496000	0.88
0.45492000	0.87
0.42461000	0.87
0.39356000	0.87
0.36117000	0.86
0.32657000	0.85
0.28832000	0.85
0.24357000	0.86
0.18461000	0.90

ΔUrev(ref,STA,#3,λ:0.00000000) acetic_acid_vac~acetic_acid_aq Fwd & Rev Analysis (kcal/mol)	ΔUrev(ref,STA,#3,λ:0.00000000) acetic_acid_vac~acetic_acid_aq First- & Last-Half Analysis (kcal/mol)

Click here to see ΔG(ref,STA,#3)

ΔU(ref,STA,#3,λ:0.00000000)

f0	fN	ΔUrev
		Δ	T		KS	N
		Production region elongation
0.45	0.50	0.00 ± 0.01	0.99 > 0.32	or	0.68 > 0.32	6600 ≥ 6000	Y
0.40	0.50	0.00 ± 0.01	0.58 > 0.32	or	0.50 > 0.32	7200 ≥ 6600	Y
0.35	0.50	0.00 ± 0.01	0.54 > 0.32	or	0.29 > 0.32	7800 ≥ 7200	Y
0.30	0.50	0.01 ± 0.01	0.30 > 0.32	or	0.08 > 0.32	8400 ≥ 7800	N
0.25	0.50	0.00 ± 0.01	0.36 > 0.32	or	0.07 > 0.32	9000 ≥ 7800	Y
0.20	0.50	0.01 ± 0.00	0.30 > 0.32	and	0.02 > 0.32	9600 ≥ 9000	N
		Extended region: 0.25 to 1.00
0.25	1.00	0.01 ± 0.00	0.16 > 0.32			9000	N
0.30	1.00	0.01 ± 0.01	0.13 > 0.32			8400	N
0.35	1.00	0.01 ± 0.01	0.04 > 0.32			7800	N
0.40	1.00	0.02 ± 0.01	0.00 > 0.32			7200	N
0.45	1.00	0.02 ± 0.01	0.00 > 0.32			6600	N
0.50	1.00	0.02 ± 0.01	0.00 > 0.32			6000	N
0.55	1.00	0.02 ± 0.01	0.00 > 0.32			5400	N
0.60	1.00	0.02 ± 0.01	0.00 > 0.32			4800	N
0.65	1.00	0.02 ± 0.01	0.01 > 0.32			4200	N
0.70	1.00	0.01 ± 0.01	0.30 > 0.32			3600	N
0.75	1.00	0.00 ± 0.01	0.87 > 0.32			3000	Y
		Converged region: 0.75 to 1.00