ejm31

Results calculated with edgembar version 0.0 hash 623cf62 on Thu Jun 4 12:38:27 2026 using the command:

edgembar_omp --fwdrev --halves analysis/ejm31.xml

There are a total of 6 errors and 2 warnings. The most severe errors (without repeats) are listed below.

Errors reported because the simulations did not equilibrate:
ΔG(tgt,vdw,#t1,λ:0.32629000)
ΔG(tgt,vdw,#t1,λ:0.30111000)
ΔG(tgt,vdw,#t1,λ:0.27314000)
ΔG(tgt,vdw,#t2,λ:0.53744000)
ΔG(tgt,vdw,#t2,λ:0.51744000)
ΔG(tgt,vdw,#t2,λ:0.41694000)

Warnings reported because there is a large statistical inefficiency:
ΔG(tgt,vdw,#t1,λ:0.79245000)
ΔG(tgt,vdw,#t2,λ:0.67414000)

⟨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=-7.8676200240e+00 c0=7.2407200204e+01 c2=2.5399190503e-03 c3=-2.7060767576e-09. The plot excludes the c0 term.

A cubic fit produces a Pearson correlation of 1.00000.

A quadratic fit produces a Pearson correlation of 1.00000.

⟨ΔΔG⟩ ejm31 Fwd & Rev Analysis (kcal/mol)	⟨ΔΔG⟩ ejm31 First- & Last-Half Analysis (kcal/mol)

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

Decomposition of ⟨ΔΔG⟩ into environmental ΔG values

Sampling	⟨ΔΔG⟩	⟨ΔG(tgt)⟩	⟨ΔG(ref)⟩	⟨f_eq⟩	⟨g_prod⟩
Prod.	-7.868 ± 0.563	-212.433 ± 0.563	-204.565 ± 0.017	0.09	6
75% Eq.	-8.551 ± 0.329	-213.017 ± 0.295	-204.465 ± 0.145	0.75
50% Eq.	-8.092 ± 0.332	-212.628 ± 0.326	-204.536 ± 0.062	0.50
25% Eq.	-7.529 ± 0.557	-212.098 ± 0.554	-204.568 ± 0.050	0.25
0% Eq.	-7.467 ± 0.607	-212.046 ± 0.606	-204.579 ± 0.043	0.00

Comparison of ⟨ΔΔG⟩ BAR and TI results

Method	ΔΔG	ΔΔG-BAR	T
Linear Interp.	-7.826 ± 0.589	0.041 ± 0.815	0.051
Natural Cubic	-7.765 ± 0.588	0.103 ± 0.814	0.126
Clamped Cubic	-7.842 ± 0.578	0.026 ± 0.807	0.032
BAR	-7.868 ± 0.563

⟨ΔG(tgt,vdw)⟩ ejm31 Fwd & Rev Analysis (kcal/mol)	⟨ΔG(tgt,vdw)⟩ ejm31 First- & Last-Half Analysis (kcal/mol)

The free energy ⟨ΔG(tgt,vdw)⟩ is the average:
⟨ΔG(tgt,vdw)⟩ = (1/2) [ ΔG(tgt,vdw,#t1) + ΔG(tgt,vdw,#t2) ]
Click here to see ΔG(tgt,vdw,#t1)
Click here to see ΔG(tgt,vdw,#t2)
The free energy ⟨ΔG(tgt,vdw)⟩ was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩

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

Sampling	⟨ΔG(tgt,vdw)⟩	ΔG(tgt,vdw,#t1)	ΔG(tgt,vdw,#t2)
Prod.	-212.433 ± 0.563	-212.996 ± 0.013	-211.870 ± 0.011
75% Eq.	-213.017 ± 0.295	-213.308 ± 0.066	-212.725 ± 0.063
50% Eq.	-212.628 ± 0.326	-212.947 ± 0.044	-212.310 ± 0.135
25% Eq.	-212.098 ± 0.554	-212.647 ± 0.097	-211.548 ± 0.105
0% Eq.	-212.046 ± 0.606	-212.650 ± 0.053	-211.442 ± 0.081

Comparison of ⟨ΔG(tgt,vdw)⟩ BAR and TI results

Method	ΔG	ΔG-BAR	T
Linear Interp.	-215.348 ± 0.587	-2.915 ± 0.813	3.585
Natural Cubic	-213.775 ± 0.582	-1.342 ± 0.810	1.658
Clamped Cubic	-212.370 ± 0.575	0.063 ± 0.805	0.078
BAR	-212.433 ± 0.563

⟨ΔG(tgt,vdw)⟩ DV/DL (kcal/mol)

⟨ΔG(tgt,vdw)⟩ Accept. Ratio

⟨ΔG(ref,vdw)⟩ ejm31 Fwd & Rev Analysis (kcal/mol)	⟨ΔG(ref,vdw)⟩ ejm31 First- & Last-Half Analysis (kcal/mol)

The free energy ⟨ΔG(ref,vdw)⟩ is the average:
⟨ΔG(ref,vdw)⟩ = (1/2) [ ΔG(ref,vdw,#t1) + ΔG(ref,vdw,#t2) ]
Click here to see ΔG(ref,vdw,#t1)
Click here to see ΔG(ref,vdw,#t2)
The free energy ⟨ΔG(ref,vdw)⟩ was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩

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

Sampling	⟨ΔG(ref,vdw)⟩	ΔG(ref,vdw,#t1)	ΔG(ref,vdw,#t2)
Prod.	-204.565 ± 0.017	-204.577 ± 0.016	-204.554 ± 0.020
75% Eq.	-204.465 ± 0.145	-204.349 ± 0.149	-204.581 ± 0.088
50% Eq.	-204.536 ± 0.062	-204.594 ± 0.031	-204.479 ± 0.037
25% Eq.	-204.568 ± 0.050	-204.576 ± 0.061	-204.561 ± 0.077
0% Eq.	-204.579 ± 0.043	-204.577 ± 0.059	-204.582 ± 0.063

Comparison of ⟨ΔG(ref,vdw)⟩ BAR and TI results

Method	ΔG	ΔG-BAR	T
Linear Interp.	-207.521 ± 0.055	-2.956 ± 0.058	51.268
Natural Cubic	-206.010 ± 0.081	-1.445 ± 0.083	17.430
Clamped Cubic	-204.528 ± 0.061	0.037 ± 0.063	0.589
BAR	-204.565 ± 0.017

⟨ΔG(ref,vdw)⟩ DV/DL (kcal/mol)

⟨ΔG(ref,vdw)⟩ Accept. Ratio

ΔG(tgt,vdw,#t1) ejm31 Fwd & Rev Analysis (kcal/mol)	ΔG(tgt,vdw,#t1) ejm31 First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(tgt,vdw,#t1) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(tgt,vdw)⟩

ΔG(tgt,vdw,#t1)

Traj	ΔG	Prod. Region					All Data		S	RE		Conv?
	BAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.00	0	5	5	10000	5	10000	0.81	0.97
0.88675000	-0.546 ± 0.004	0.05	500	3	3	9500	3	10000	0.78	0.96	0.97
0.85313000	-1.263 ± 0.006	0.00	0	4	4	10000	4	10000	0.76	0.96	0.96
0.82848000	-2.168 ± 0.008	0.25	2500	16	16	7500	12	10000	0.78	0.96	0.96
0.80866000	-3.249 ± 0.011	0.05	500	38	38	9500	37	10000	0.79	0.97	0.96
0.79245000	-4.467 ± 0.012	0.40	4000	77	77	6000	45	10000	0.74	0.96	0.96
0.77703000	-6.009 ± 0.013	0.35	3500	24	24	6500	41	10000	0.72	0.96	0.96
0.76052000	-8.123 ± 0.011	0.00	0	13	13	10000	13	10000	0.68	0.96	0.95
0.74323000	-10.858 ± 0.011	0.05	500	7	7	9500	7	10000	0.70	0.96	0.95
0.72599000	-14.111 ± 0.011	0.05	500	12	12	9500	16	10000	0.73	0.96	0.96
0.70889000	-17.845 ± 0.011	0.00	0	24	24	10000	24	10000	0.75	0.96	0.96
0.69175000	-22.082 ± 0.009	0.00	0	41	41	10000	41	10000	0.72	0.96	0.96
0.67414000	-26.949 ± 0.009	0.05	500	28	28	9500	61	10000	0.72	0.96	0.96
0.65576000	-32.565 ± 0.009	0.00	0	25	25	10000	25	10000	0.72	0.96	0.95
0.63670000	-38.916 ± 0.008	0.00	0	10	10	10000	10	10000	0.70	0.96	0.95
0.61679000	-46.054 ± 0.008	0.05	500	4	4	9500	5	10000	0.72	0.96	0.96
0.59683000	-53.664 ± 0.008	0.00	0	2	2	10000	2	10000	0.74	0.97	0.96
0.57704000	-61.589 ± 0.008	0.00	0	3	3	10000	3	10000	0.74	0.97	0.96
0.55731000	-69.812 ± 0.008	0.00	0	4	4	10000	4	10000	0.74	0.96	0.96
0.53744000	-78.367 ± 0.006	0.00	0	2	2	10000	2	10000	0.74	0.96	0.96
0.51744000	-87.196 ± 0.006	0.00	0	2	2	10000	2	10000	0.74	0.97	0.96
0.49801000	-95.930 ± 0.007	0.00	0	2	2	10000	2	10000	0.74	0.96	0.96
0.47816000	-104.954 ± 0.008	0.00	0	3	3	10000	3	10000	0.74	0.96	0.96
0.45829000	-114.028 ± 0.008	0.00	0	2	2	10000	2	10000	0.73	0.96	0.96
0.43765000	-123.423 ± 0.008	0.00	0	2	2	10000	2	10000	0.74	0.96	0.96
0.41694000	-132.742 ± 0.007	0.00	0	3	3	10000	3	10000	0.72	0.96	0.96
0.39557000	-142.182 ± 0.007	0.50	5000	2	2	5000	2	10000	0.74	0.96	0.95
0.37365000	-151.602 ± 0.007	0.50	5000	3	3	5000	2	10000	0.72	0.96	0.95
0.35088000	-161.006 ± 0.010	0.50	5000	2	2	5000	3	10000	0.73	0.96	0.95
0.32629000	-170.636 ± 0.011	0.50	5000	3	3	5000	5	10000	0.74	0.96	0.95	No
0.30111000	-179.830 ± 0.009	0.50	5000	2	2	5000	2	10000	0.73	0.95	0.95	No
0.27314000	-189.141 ± 0.009	0.50	5000	3	3	5000	7	10000	0.75	0.95	0.95	No
0.24127000	-198.455 ± 0.009	0.40	4000	1	1	6000	5	10000	0.73	0.96	0.94
0.20333000	-207.592 ± 0.008	0.35	3500	3	3	6500	2	10000	0.75	0.96	0.95
0.15000000	-216.748 ± 0.010	0.15	1500	2	2	8500	2	10000	0.82	0.97	0.95
0.00000000	-212.996 ± 0.013	0.05	500	2	2	9500	2	10000			0.97

Comparison of ΔG(tgt,vdw,#t1) BAR and TI results

Method	ΔG	ΔG-BAR	T
Linear Interp.	-215.929 ± 0.108	-2.933 ± 0.109	26.937
Natural Cubic	-214.350 ± 0.121	-1.355 ± 0.122	11.148
Clamped Cubic	-212.939 ± 0.112	0.057 ± 0.113	0.501
BAR	-212.996 ± 0.013

ΔG(tgt,vdw,#t1) DV/DL (kcal/mol)

ΔG(tgt,vdw,#t1) Accept. Ratio

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(tgt,vdw,#t1).
Average single pass num. steps: 12478.6. Round trips/replica: 0.1. Total num. round trips: 3.5

λ	AR (fwd)
1.00000000	0.58
0.88675000	0.50
0.85313000	0.49
0.82848000	0.50
0.80866000	0.50
0.79245000	0.50
0.77703000	0.49
0.76052000	0.50
0.74323000	0.51
0.72599000	0.52
0.70889000	0.52
0.69175000	0.52
0.67414000	0.53
0.65576000	0.51
0.63670000	0.53
0.61679000	0.52
0.59683000	0.53
0.57704000	0.54
0.55731000	0.54
0.53744000	0.54
0.51744000	0.53
0.49801000	0.53
0.47816000	0.53
0.45829000	0.53
0.43765000	0.54
0.41694000	0.53
0.39557000	0.51
0.37365000	0.49
0.35088000	0.48
0.32629000	0.52
0.30111000	0.55
0.27314000	0.53
0.24127000	0.52
0.20333000	0.52
0.15000000	0.54

ΔG(tgt,vdw,#t2) ejm31 Fwd & Rev Analysis (kcal/mol)	ΔG(tgt,vdw,#t2) ejm31 First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(tgt,vdw,#t2) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(tgt,vdw)⟩

ΔG(tgt,vdw,#t2)

Traj	ΔG	Prod. Region					All Data		S	RE		Conv?
	BAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.00	0	12	12	10000	12	10000	0.83	0.97
0.88675000	-0.498 ± 0.006	0.00	0	17	17	10000	17	10000	0.77	0.96	0.96
0.85313000	-1.178 ± 0.012	0.00	0	19	19	10000	19	10000	0.75	0.96	0.95
0.82848000	-2.079 ± 0.014	0.05	500	19	19	9500	22	10000	0.74	0.96	0.95
0.80866000	-3.198 ± 0.015	0.10	1000	10	10	9000	17	10000	0.80	0.97	0.96
0.79245000	-4.458 ± 0.015	0.40	4000	10	10	6000	10	10000	0.77	0.97	0.96
0.77703000	-5.993 ± 0.014	0.05	500	29	29	9500	29	10000	0.74	0.96	0.96
0.76052000	-8.041 ± 0.013	0.25	2500	46	46	7500	40	10000	0.70	0.96	0.96
0.74323000	-10.673 ± 0.014	0.05	500	19	19	9500	20	10000	0.69	0.96	0.95
0.72599000	-13.831 ± 0.014	0.00	0	21	21	10000	21	10000	0.72	0.96	0.96
0.70889000	-17.490 ± 0.012	0.00	0	34	34	10000	34	10000	0.72	0.96	0.95
0.69175000	-21.679 ± 0.009	0.00	0	45	45	10000	45	10000	0.71	0.96	0.95
0.67414000	-26.519 ± 0.011	0.00	0	51	51	10000	51	10000	0.67	0.96	0.95
0.65576000	-32.151 ± 0.014	0.35	3500	6	6	6500	8	10000	0.70	0.96	0.95
0.63670000	-38.553 ± 0.013	0.10	1000	6	6	9000	4	10000	0.72	0.96	0.95
0.61679000	-45.724 ± 0.012	0.10	1000	2	2	9000	2	10000	0.73	0.97	0.96
0.59683000	-53.334 ± 0.012	0.05	500	4	4	9500	4	10000	0.74	0.97	0.96
0.57704000	-61.240 ± 0.011	0.00	0	2	2	10000	2	10000	0.73	0.97	0.96
0.55731000	-69.440 ± 0.010	0.00	0	2	2	10000	2	10000	0.73	0.96	0.96
0.53744000	-77.976 ± 0.011	0.50	5000	1	1	5000	1	10000	0.74	0.96	0.96	No
0.51744000	-86.801 ± 0.010	0.50	5000	2	2	5000	2	10000	0.74	0.96	0.95	No
0.49801000	-95.529 ± 0.009	0.45	4500	1	1	5500	2	10000	0.73	0.96	0.96
0.47816000	-104.547 ± 0.008	0.50	5000	2	2	5000	2	10000	0.74	0.96	0.95
0.45829000	-113.627 ± 0.008	0.50	5000	2	2	5000	4	10000	0.75	0.96	0.95
0.43765000	-123.022 ± 0.007	0.50	5000	2	2	5000	2	10000	0.73	0.96	0.95
0.41694000	-132.327 ± 0.007	0.50	5000	2	2	5000	1	10000	0.74	0.96	0.95	No
0.39557000	-141.728 ± 0.006	0.40	4000	2	2	6000	2	10000	0.74	0.96	0.95
0.37365000	-151.080 ± 0.008	0.40	4000	2	2	6000	2	10000	0.75	0.96	0.95
0.35088000	-160.401 ± 0.010	0.15	1500	4	4	8500	4	10000	0.72	0.95	0.95
0.32629000	-169.941 ± 0.010	0.40	4000	2	2	6000	3	10000	0.77	0.95	0.95
0.30111000	-179.046 ± 0.009	0.25	2500	3	3	7500	3	10000	0.72	0.95	0.95
0.27314000	-188.254 ± 0.008	0.15	1500	3	3	8500	4	10000	0.74	0.96	0.95
0.24127000	-197.465 ± 0.008	0.10	1000	4	4	9000	4	10000	0.73	0.96	0.95
0.20333000	-206.520 ± 0.008	0.15	1500	3	3	8500	4	10000	0.71	0.95	0.95
0.15000000	-215.629 ± 0.010	0.20	2000	3	3	8000	3	10000	0.80	0.97	0.95
0.00000000	-211.870 ± 0.011	0.35	3500	2	2	6500	3	10000			0.97

Comparison of ΔG(tgt,vdw,#t2) BAR and TI results

Method	ΔG	ΔG-BAR	T
Linear Interp.	-214.766 ± 0.112	-2.896 ± 0.113	25.692
Natural Cubic	-213.200 ± 0.135	-1.330 ± 0.136	9.789
Clamped Cubic	-211.801 ± 0.119	0.069 ± 0.120	0.580
BAR	-211.870 ± 0.011

ΔG(tgt,vdw,#t2) DV/DL (kcal/mol)

ΔG(tgt,vdw,#t2) Accept. Ratio

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(tgt,vdw,#t2).
Average single pass num. steps: 13286.7. Round trips/replica: 0.0. Total num. round trips: 1.5

λ	AR (fwd)
1.00000000	0.57
0.88675000	0.48
0.85313000	0.49
0.82848000	0.48
0.80866000	0.49
0.79245000	0.50
0.77703000	0.49
0.76052000	0.50
0.74323000	0.51
0.72599000	0.52
0.70889000	0.51
0.69175000	0.52
0.67414000	0.51
0.65576000	0.51
0.63670000	0.53
0.61679000	0.52
0.59683000	0.52
0.57704000	0.54
0.55731000	0.53
0.53744000	0.54
0.51744000	0.54
0.49801000	0.53
0.47816000	0.49
0.45829000	0.51
0.43765000	0.52
0.41694000	0.51
0.39557000	0.50
0.37365000	0.49
0.35088000	0.51
0.32629000	0.53
0.30111000	0.56
0.27314000	0.52
0.24127000	0.50
0.20333000	0.50
0.15000000	0.55

ΔG(ref,vdw,#t1) ejm31 Fwd & Rev Analysis (kcal/mol)	ΔG(ref,vdw,#t1) ejm31 First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(ref,vdw,#t1) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(ref,vdw)⟩

ΔG(ref,vdw,#t1)

Traj	ΔG	Prod. Region					All Data		S	RE
	BAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.00	0	2	2	2500	2	2500	0.84	0.97
0.88449000	-0.962 ± 0.006	0.00	0	2	2	2500	2	2500	0.74	0.95	0.97
0.84439000	-2.302 ± 0.010	0.00	0	2	2	2500	2	2500	0.79	0.96	0.94
0.81835000	-3.664 ± 0.014	0.00	0	2	2	2500	2	2500	0.74	0.96	0.96
0.79611000	-5.225 ± 0.018	0.00	0	2	2	2500	2	2500	0.77	0.96	0.96
0.77672000	-6.946 ± 0.019	0.00	0	2	2	2500	2	2500	0.76	0.96	0.96
0.75881000	-8.880 ± 0.017	0.10	250	3	3	2250	3	2500	0.76	0.96	0.96
0.74212000	-11.029 ± 0.017	0.00	0	2	2	2500	2	2500	0.78	0.96	0.96
0.72622000	-13.419 ± 0.017	0.00	0	2	2	2500	2	2500	0.74	0.96	0.95
0.71054000	-16.144 ± 0.016	0.00	0	2	2	2500	2	2500	0.76	0.96	0.95
0.69528000	-19.161 ± 0.016	0.00	0	2	2	2500	2	2500	0.72	0.96	0.95
0.67857000	-22.867 ± 0.017	0.00	0	2	2	2500	2	2500	0.72	0.96	0.95
0.66192000	-26.986 ± 0.017	0.00	0	2	2	2500	2	2500	0.72	0.96	0.95
0.64439000	-31.755 ± 0.019	0.00	0	2	2	2500	2	2500	0.75	0.96	0.95
0.62681000	-36.932 ± 0.019	0.00	0	2	2	2500	2	2500	0.72	0.96	0.95
0.60838000	-42.761 ± 0.021	0.00	0	2	2	2500	2	2500	0.72	0.95	0.95
0.58902000	-49.295 ± 0.019	0.00	0	2	2	2500	2	2500	0.73	0.96	0.95
0.57034000	-55.951 ± 0.017	0.00	0	2	2	2500	2	2500	0.73	0.96	0.95
0.55107000	-63.140 ± 0.017	0.00	0	2	2	2500	2	2500	0.74	0.95	0.95
0.53170000	-70.656 ± 0.017	0.00	0	2	2	2500	2	2500	0.80	0.96	0.95
0.51306000	-78.092 ± 0.017	0.00	0	1	1	2500	1	2500	0.73	0.96	0.95
0.49388000	-85.909 ± 0.016	0.00	0	1	1	2500	1	2500	0.74	0.96	0.95
0.47462000	-93.890 ± 0.015	0.00	0	1	1	2500	1	2500	0.78	0.96	0.95
0.45552000	-101.871 ± 0.015	0.00	0	1	1	2500	1	2500	0.73	0.96	0.95
0.43573000	-110.162 ± 0.014	0.00	0	1	1	2500	1	2500	0.77	0.96	0.95
0.41496000	-118.824 ± 0.010	0.00	0	1	1	2500	1	2500	0.76	0.96	0.95
0.39363000	-127.584 ± 0.007	0.00	0	1	1	2500	1	2500	0.75	0.96	0.94
0.37196000	-136.266 ± 0.011	0.00	0	2	2	2500	2	2500	0.76	0.96	0.96
0.34958000	-144.920 ± 0.011	0.00	0	1	1	2500	1	2500	0.78	0.96	0.95
0.32621000	-153.545 ± 0.010	0.00	0	1	1	2500	1	2500	0.77	0.96	0.95
0.30053000	-162.421 ± 0.011	0.00	0	1	1	2500	1	2500	0.73	0.96	0.94
0.27237000	-171.315 ± 0.010	0.00	0	1	1	2500	1	2500	0.79	0.96	0.96
0.24199000	-179.791 ± 0.009	0.00	0	1	1	2500	1	2500	0.77	0.96	0.96
0.20422000	-188.562 ± 0.010	0.00	0	1	1	2500	1	2500	0.77	0.95	0.95
0.15000000	-197.579 ± 0.014	0.00	0	2	2	2500	2	2500	0.86	0.97	0.95
0.00000000	-204.577 ± 0.016	0.00	0	2	2	2500	2	2500			0.97

Comparison of ΔG(ref,vdw,#t1) BAR and TI results

Method	ΔG	ΔG-BAR	T
Linear Interp.	-207.531 ± 0.078	-2.954 ± 0.080	37.087
Natural Cubic	-205.957 ± 0.090	-1.380 ± 0.091	15.147
Clamped Cubic	-204.503 ± 0.081	0.074 ± 0.082	0.899
BAR	-204.577 ± 0.016

ΔG(ref,vdw,#t1) DV/DL (kcal/mol)

ΔG(ref,vdw,#t1) Accept. Ratio

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(ref,vdw,#t1).
Average single pass num. steps: 1138.9. Round trips/replica: 0.3. Total num. round trips: 10.5

λ	AR (fwd)
1.00000000	0.65
0.88449000	0.58
0.84439000	0.54
0.81835000	0.58
0.79611000	0.56
0.77672000	0.52
0.75881000	0.57
0.74212000	0.56
0.72622000	0.55
0.71054000	0.56
0.69528000	0.56
0.67857000	0.57
0.66192000	0.60
0.64439000	0.56
0.62681000	0.55
0.60838000	0.58
0.58902000	0.54
0.57034000	0.54
0.55107000	0.56
0.53170000	0.54
0.51306000	0.54
0.49388000	0.56
0.47462000	0.56
0.45552000	0.53
0.43573000	0.54
0.41496000	0.58
0.39363000	0.55
0.37196000	0.56
0.34958000	0.55
0.32621000	0.57
0.30053000	0.55
0.27237000	0.55
0.24199000	0.60
0.20422000	0.52
0.15000000	0.65

ΔG(ref,vdw,#t2) ejm31 Fwd & Rev Analysis (kcal/mol)	ΔG(ref,vdw,#t2) ejm31 First- & Last-Half Analysis (kcal/mol)

The free energy ΔG(ref,vdw,#t2) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(ref,vdw)⟩

ΔG(ref,vdw,#t2)

Traj	ΔG	Prod. Region					All Data		S	RE
	BAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
1.00000000	0.000 ± 0.000	0.00	0	2	2	2500	2	2500	0.83	0.97
0.88449000	-0.974 ± 0.005	0.00	0	1	1	2500	1	2500	0.76	0.95	0.97
0.84439000	-2.323 ± 0.011	0.00	0	2	2	2500	2	2500	0.77	0.96	0.95
0.81835000	-3.687 ± 0.017	0.00	0	2	2	2500	2	2500	0.77	0.96	0.96
0.79611000	-5.261 ± 0.020	0.00	0	2	2	2500	2	2500	0.77	0.96	0.95
0.77672000	-6.998 ± 0.018	0.00	0	2	2	2500	2	2500	0.76	0.96	0.95
0.75881000	-8.948 ± 0.015	0.00	0	3	3	2500	3	2500	0.76	0.96	0.96
0.74212000	-11.110 ± 0.014	0.00	0	2	2	2500	2	2500	0.77	0.96	0.96
0.72622000	-13.513 ± 0.016	0.00	0	3	3	2500	3	2500	0.76	0.96	0.96
0.71054000	-16.249 ± 0.016	0.00	0	3	3	2500	3	2500	0.76	0.96	0.95
0.69528000	-19.275 ± 0.013	0.00	0	2	2	2500	2	2500	0.74	0.96	0.96
0.67857000	-22.986 ± 0.014	0.00	0	2	2	2500	2	2500	0.73	0.96	0.95
0.66192000	-27.102 ± 0.016	0.00	0	2	2	2500	2	2500	0.71	0.96	0.95
0.64439000	-31.861 ± 0.014	0.00	0	2	2	2500	2	2500	0.73	0.96	0.95
0.62681000	-37.043 ± 0.013	0.00	0	2	2	2500	2	2500	0.70	0.96	0.95
0.60838000	-42.888 ± 0.014	0.00	0	2	2	2500	2	2500	0.72	0.95	0.95
0.58902000	-49.441 ± 0.013	0.00	0	2	2	2500	2	2500	0.76	0.96	0.95
0.57034000	-56.104 ± 0.013	0.00	0	1	1	2500	1	2500	0.72	0.95	0.95
0.55107000	-63.291 ± 0.014	0.00	0	2	2	2500	2	2500	0.72	0.95	0.95
0.53170000	-70.791 ± 0.015	0.00	0	2	2	2500	2	2500	0.74	0.96	0.95
0.51306000	-78.231 ± 0.014	0.00	0	1	1	2500	1	2500	0.75	0.96	0.96
0.49388000	-86.067 ± 0.016	0.00	0	2	2	2500	2	2500	0.74	0.96	0.95
0.47462000	-94.060 ± 0.015	0.00	0	1	1	2500	1	2500	0.76	0.96	0.96
0.45552000	-102.056 ± 0.013	0.00	0	1	1	2500	1	2500	0.77	0.96	0.95
0.43573000	-110.354 ± 0.013	0.00	0	1	1	2500	1	2500	0.74	0.95	0.95
0.41496000	-119.004 ± 0.015	0.00	0	1	1	2500	1	2500	0.77	0.96	0.95
0.39363000	-127.748 ± 0.012	0.00	0	1	1	2500	1	2500	0.74	0.96	0.95
0.37196000	-136.415 ± 0.012	0.00	0	1	1	2500	1	2500	0.78	0.96	0.95
0.34958000	-145.062 ± 0.011	0.00	0	1	1	2500	1	2500	0.76	0.96	0.95
0.32621000	-153.673 ± 0.010	0.00	0	1	1	2500	1	2500	0.78	0.96	0.95
0.30053000	-162.524 ± 0.010	0.00	0	1	1	2500	1	2500	0.75	0.96	0.94
0.27237000	-171.380 ± 0.012	0.00	0	1	1	2500	1	2500	0.78	0.96	0.95
0.24199000	-179.833 ± 0.015	0.00	0	1	1	2500	1	2500	0.77	0.96	0.95
0.20422000	-188.574 ± 0.015	0.30	750	1	1	1750	1	2500	0.74	0.96	0.95
0.15000000	-197.559 ± 0.018	0.15	375	1	1	2125	1	2500	0.84	0.97	0.94
0.00000000	-204.554 ± 0.020	0.20	500	2	2	2000	2	2500			0.97

Comparison of ΔG(ref,vdw,#t2) BAR and TI results

Method	ΔG	ΔG-BAR	T
Linear Interp.	-207.511 ± 0.075	-2.958 ± 0.078	38.114
Natural Cubic	-206.064 ± 0.082	-1.510 ± 0.085	17.841
Clamped Cubic	-204.553 ± 0.076	0.000 ± 0.078	0.006
BAR	-204.554 ± 0.020

ΔG(ref,vdw,#t2) DV/DL (kcal/mol)

ΔG(ref,vdw,#t2) Accept. Ratio

Hamiltonian replica exchange neighbor acceptance ratio (AR) for ΔG(ref,vdw,#t2).
Average single pass num. steps: 922.3. Round trips/replica: 0.2. Total num. round trips: 6.5

λ	AR (fwd)
1.00000000	0.62
0.88449000	0.53
0.84439000	0.55
0.81835000	0.59
0.79611000	0.57
0.77672000	0.58
0.75881000	0.58
0.74212000	0.57
0.72622000	0.56
0.71054000	0.58
0.69528000	0.55
0.67857000	0.56
0.66192000	0.55
0.64439000	0.55
0.62681000	0.57
0.60838000	0.58
0.58902000	0.54
0.57034000	0.55
0.55107000	0.55
0.53170000	0.53
0.51306000	0.54
0.49388000	0.56
0.47462000	0.54
0.45552000	0.58
0.43573000	0.56
0.41496000	0.59
0.39363000	0.57
0.37196000	0.57
0.34958000	0.58
0.32621000	0.54
0.30053000	0.57
0.27237000	0.56
0.24199000	0.55
0.20422000	0.53
0.15000000	0.63

ΔUfwd(tgt,vdw,#t1,λ:0.32629000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUfwd(tgt,vdw,#t1,λ:0.32629000) ejm31 First- & Last-Half Analysis (kcal/mol)

ΔUrev(tgt,vdw,#t1,λ:0.32629000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUrev(tgt,vdw,#t1,λ:0.32629000) ejm31 First- & Last-Half Analysis (kcal/mol)

Click here to see ΔG(tgt,vdw,#t1)

ΔU(tgt,vdw,#t1,λ:0.32629000)

f0	ΔUfwd				ΔUrev
	Δ < 0.10	p_means	p_slope	N_pass	Δ < 0.10	p_means	p_slope	N_pass
0.00	0.09	0.000	0.000	1	0.10	0.000	0.000	1
0.05	0.09	0.000	0.000	1	0.09	0.000	0.000	1
0.10	0.10	0.000	0.000	1	0.10	0.000	0.000	0
0.15	0.11	0.000	0.000	0	0.10	0.000	0.000	1
0.20	0.13	0.000	0.000	0	0.11	0.000	0.000	0
0.25	0.11	0.000	0.000	0	0.10	0.000	0.000	1
0.30	0.11	0.000	0.000	0	0.08	0.001	0.000	1
0.35	0.10	0.000	0.000	0	0.09	0.000	0.000	1
0.40	0.10	0.000	0.000	1	0.09	0.000	0.000	1
0.45	0.10	0.000	0.000	1	0.07	0.002	0.000	1
0.50	0.08	0.001	0.000	1	0.05	0.035	0.000	1

ΔUfwd(tgt,vdw,#t1,λ:0.30111000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUfwd(tgt,vdw,#t1,λ:0.30111000) ejm31 First- & Last-Half Analysis (kcal/mol)

ΔUrev(tgt,vdw,#t1,λ:0.30111000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUrev(tgt,vdw,#t1,λ:0.30111000) ejm31 First- & Last-Half Analysis (kcal/mol)

Click here to see ΔG(tgt,vdw,#t1)

ΔU(tgt,vdw,#t1,λ:0.30111000)

f0	ΔUfwd				ΔUrev
	Δ < 0.10	p_means	p_slope	N_pass	Δ < 0.10	p_means	p_slope	N_pass
0.00	0.06	0.001	0.000	1	0.05	0.000	0.000	1
0.05	0.06	0.001	0.000	1	0.06	0.000	0.000	1
0.10	0.07	0.000	0.000	1	0.07	0.000	0.000	1
0.15	0.07	0.000	0.000	1	0.05	0.014	0.000	1
0.20	0.09	0.000	0.000	1	0.08	0.000	0.000	1
0.25	0.09	0.000	0.000	1	0.09	0.000	0.000	1
0.30	0.11	0.000	0.000	0	0.07	0.001	0.000	1
0.35	0.10	0.000	0.000	1	0.08	0.000	0.000	1
0.40	0.09	0.000	0.000	1	0.07	0.001	0.000	1
0.45	0.07	0.012	0.000	1	0.06	0.016	0.000	1
0.50	0.06	0.017	0.000	1	0.04	0.030	0.000	1

ΔUfwd(tgt,vdw,#t1,λ:0.27314000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUfwd(tgt,vdw,#t1,λ:0.27314000) ejm31 First- & Last-Half Analysis (kcal/mol)

ΔUrev(tgt,vdw,#t1,λ:0.27314000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUrev(tgt,vdw,#t1,λ:0.27314000) ejm31 First- & Last-Half Analysis (kcal/mol)

Click here to see ΔG(tgt,vdw,#t1)

ΔU(tgt,vdw,#t1,λ:0.27314000)

f0	ΔUfwd				ΔUrev
	Δ < 0.10	p_means	p_slope	N_pass	Δ < 0.10	p_means	p_slope	N_pass
0.00	0.13	0.000	0.000	0	0.07	0.011	0.000	1
0.05	0.08	0.000	0.000	1	0.12	0.000	0.000	0
0.10	0.09	0.000	0.000	1	0.11	0.000	0.000	0
0.15	0.08	0.000	0.000	1	0.07	0.001	0.000	1
0.20	0.08	0.004	0.000	1	0.11	0.000	0.000	0
0.25	0.10	0.000	0.000	0	0.06	0.013	0.000	1
0.30	0.11	0.000	0.000	0	0.12	0.000	0.000	0
0.35	0.08	0.001	0.000	1	0.07	0.001	0.000	1
0.40	0.08	0.000	0.000	1	0.06	0.001	0.000	1
0.45	0.08	0.001	0.000	1	0.06	0.001	0.000	1
0.50	0.07	0.018	0.000	1	0.05	0.029	0.000	1

ΔUfwd(tgt,vdw,#t2,λ:0.53744000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUfwd(tgt,vdw,#t2,λ:0.53744000) ejm31 First- & Last-Half Analysis (kcal/mol)

ΔUrev(tgt,vdw,#t2,λ:0.53744000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUrev(tgt,vdw,#t2,λ:0.53744000) ejm31 First- & Last-Half Analysis (kcal/mol)

Click here to see ΔG(tgt,vdw,#t2)

ΔU(tgt,vdw,#t2,λ:0.53744000)

f0	ΔUfwd				ΔUrev
	Δ < 0.10	p_means	p_slope	N_pass	Δ < 0.10	p_means	p_slope	N_pass
0.00	0.04	0.002	0.003	1	0.03	0.000	0.000	1
0.05	0.04	0.018	0.033	1	0.03	0.001	0.004	1
0.10	0.04	0.032	0.063	2	0.04	0.005	0.010	1
0.15	0.04	0.016	0.052	2	0.04	0.002	0.009	1
0.20	0.04	0.042	0.087	2	0.04	0.006	0.017	1
0.25	0.07	0.000	0.000	1	0.06	0.000	0.000	1
0.30	0.05	0.000	0.001	1	0.05	0.001	0.000	1
0.35	0.05	0.000	0.000	1	0.06	0.000	0.000	1
0.40	0.04	0.003	0.000	1	0.04	0.006	0.000	1
0.45	0.03	0.028	0.018	1	0.03	0.005	0.001	1
0.50	0.03	0.092	0.083	3	0.03	0.030	0.014	1

ΔUfwd(tgt,vdw,#t2,λ:0.51744000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUfwd(tgt,vdw,#t2,λ:0.51744000) ejm31 First- & Last-Half Analysis (kcal/mol)

ΔUrev(tgt,vdw,#t2,λ:0.51744000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUrev(tgt,vdw,#t2,λ:0.51744000) ejm31 First- & Last-Half Analysis (kcal/mol)

Click here to see ΔG(tgt,vdw,#t2)

ΔU(tgt,vdw,#t2,λ:0.51744000)

f0	ΔUfwd				ΔUrev
	Δ < 0.10	p_means	p_slope	N_pass	Δ < 0.10	p_means	p_slope	N_pass
0.00	0.04	0.006	0.000	1	0.04	0.002	0.000	1
0.05	0.05	0.004	0.000	1	0.04	0.002	0.000	1
0.10	0.05	0.001	0.000	1	0.05	0.001	0.000	1
0.15	0.05	0.004	0.000	1	0.04	0.002	0.000	1
0.20	0.06	0.001	0.000	1	0.05	0.000	0.000	1
0.25	0.07	0.000	0.000	1	0.06	0.000	0.000	1
0.30	0.04	0.019	0.000	1	0.04	0.008	0.000	1
0.35	0.05	0.012	0.000	1	0.04	0.006	0.000	1
0.40	0.06	0.006	0.000	1	0.05	0.003	0.000	1
0.45	0.04	0.037	0.000	1	0.04	0.020	0.000	1
0.50	0.05	0.034	0.000	1	0.04	0.025	0.000	1

ΔUfwd(tgt,vdw,#t2,λ:0.41694000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUfwd(tgt,vdw,#t2,λ:0.41694000) ejm31 First- & Last-Half Analysis (kcal/mol)

ΔUrev(tgt,vdw,#t2,λ:0.41694000) ejm31 Nonoverlapping block average (kcal/mol)	ΔUrev(tgt,vdw,#t2,λ:0.41694000) ejm31 First- & Last-Half Analysis (kcal/mol)

Click here to see ΔG(tgt,vdw,#t2)

ΔU(tgt,vdw,#t2,λ:0.41694000)

f0	ΔUfwd				ΔUrev
	Δ < 0.10	p_means	p_slope	N_pass	Δ < 0.10	p_means	p_slope	N_pass
0.00	0.06	0.000	0.000	1	0.05	0.000	0.000	1
0.05	0.06	0.000	0.000	1	0.05	0.000	0.000	1
0.10	0.06	0.000	0.000	1	0.05	0.000	0.000	1
0.15	0.05	0.000	0.000	1	0.04	0.000	0.000	1
0.20	0.05	0.000	0.000	1	0.04	0.000	0.000	1
0.25	0.05	0.001	0.000	1	0.04	0.000	0.000	1
0.30	0.05	0.000	0.000	1	0.05	0.000	0.000	1
0.35	0.05	0.000	0.000	1	0.05	0.000	0.000	1
0.40	0.04	0.015	0.031	1	0.04	0.001	0.003	1
0.45	0.03	0.034	0.014	1	0.04	0.003	0.001	1
0.50	0.03	0.182	0.188	3	0.04	0.047	0.032	1