mm~qmmm

Results calculated with edgembar version 0.0 hash e516770 on Mon Jun 29 16:27:28 2026 using the command:

/data/amber26/miniforge3/envs/ambertools/lib/python3.14/site-packages/edgembar/bin/edgembar --no-auto xml/mm~qmmm.xml

There are a total of 0 errors and 0 warnings. The most severe errors (without repeats) are listed below.

⟨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=-6.3036653634e-01 c0=1.5195131992e+00 c2=2.6150224599e-02 c3=1.2185792236e-05. The plot excludes the c0 term.

A cubic fit produces a Pearson correlation of 0.99998.

A quadratic fit produces a Pearson correlation of 0.99998.

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.	-0.630 ± 0.042	-123427.594 ± 0.029	-123426.964 ± 0.030	0.01	1

The free energy ⟨ΔG(tgt,STA)⟩ is the average:
⟨ΔG(tgt,STA)⟩ = (1/4) [ ΔG(tgt,STA,#t01) + ΔG(tgt,STA,#t02) + ΔG(tgt,STA,#t03) + ΔG(tgt,STA,#t04) ]
Click here to see ΔG(tgt,STA,#t01)
Click here to see ΔG(tgt,STA,#t02)
Click here to see ΔG(tgt,STA,#t03)
Click here to see ΔG(tgt,STA,#t04)
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,#t01)	ΔG(tgt,STA,#t02)	ΔG(tgt,STA,#t03)	ΔG(tgt,STA,#t04)
Prod.	-123427.594 ± 0.029	-123427.533 ± 0.032	-123427.597 ± 0.049	-123427.604 ± 0.028	-123427.644 ± 0.029

The free energy ⟨ΔG(ref,STA)⟩ is the average:
⟨ΔG(ref,STA)⟩ = (1/4) [ ΔG(ref,STA,#t01) + ΔG(ref,STA,#t02) + ΔG(ref,STA,#t03) + ΔG(ref,STA,#t04) ]
Click here to see ΔG(ref,STA,#t01)
Click here to see ΔG(ref,STA,#t02)
Click here to see ΔG(ref,STA,#t03)
Click here to see ΔG(ref,STA,#t04)
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,#t01)	ΔG(ref,STA,#t02)	ΔG(ref,STA,#t03)	ΔG(ref,STA,#t04)
Prod.	-123426.964 ± 0.030	-123426.966 ± 0.034	-123427.014 ± 0.034	-123426.979 ± 0.035	-123426.896 ± 0.033

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

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-123426.947 ± 0.026	0.017 ± 0.040	0.416
Natural Cubic	-123426.958 ± 0.026	0.006 ± 0.040	0.139
Clamped Cubic	-123426.947 ± 0.026	0.017 ± 0.040	0.416
MBAR	-123426.964 ± 0.030

⟨ΔG(ref,STA)⟩ DV/DL (kcal/mol)

The free energy ΔG(tgt,STA,#t01) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(tgt,STA)⟩

ΔG(tgt,STA,#t01)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
0.00000000	0.000 ± 0.000	0.00	0	1	1	500	1	500	0.79	0.96
0.25000000	-30856.503 ± 0.011	0.00	0	1	1	500	1	500	0.90	0.97	0.96
0.50000000	-61713.292 ± 0.021	0.00	0	1	1	500	1	500	0.87	0.97	0.96
0.75000000	-92570.314 ± 0.027	0.00	0	1	1	500	1	500	0.91	0.98	0.97
1.00000000	-123427.533 ± 0.032	0.00	0	1	1	500	1	500			0.97

Comparison of ΔG(tgt,STA,#t01) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-123427.529 ± 0.032	0.003 ± 0.046	0.074
Natural Cubic	-123427.550 ± 0.033	-0.018 ± 0.047	0.383
Clamped Cubic	-123427.529 ± 0.032	0.003 ± 0.046	0.074
MBAR	-123427.533 ± 0.032

ΔG(tgt,STA,#t01) DV/DL (kcal/mol)

The free energy ΔG(tgt,STA,#t02) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(tgt,STA)⟩

ΔG(tgt,STA,#t02)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAREXP1	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
0.00000000	0.000 ± 0.000	0.00	0	1	1	500	1	500	0.83	0.95
0.25000000	-30856.513 ± 0.015	0.00	0	1	1	500	1	500	0.84	0.97	0.95
0.50000000	-61713.319 ± 0.026	0.00	0	1	1	500	1	500		0.90	0.97
1.00000000	-123427.597 ± 0.049

The free energy ΔG(tgt,STA,#t03) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(tgt,STA)⟩

ΔG(tgt,STA,#t03)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
0.00000000	0.000 ± 0.000	0.00	0	1	1	500	1	500	0.83	0.96
0.25000000	-30856.519 ± 0.013	0.00	0	1	1	500	1	500	0.82	0.97	0.96
0.50000000	-61713.330 ± 0.020	0.00	0	1	1	500	1	500	0.86	0.97	0.96
0.75000000	-92570.373 ± 0.025	0.00	0	1	1	500	1	500	0.95	0.98	0.97
1.00000000	-123427.604 ± 0.028	0.05	25	1	1	500	1	500			0.97

Comparison of ΔG(tgt,STA,#t03) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-123427.596 ± 0.032	0.009 ± 0.042	0.204
Natural Cubic	-123427.611 ± 0.033	-0.007 ± 0.043	0.162
Clamped Cubic	-123427.596 ± 0.032	0.009 ± 0.042	0.204
MBAR	-123427.604 ± 0.028

ΔG(tgt,STA,#t03) DV/DL (kcal/mol)

The free energy ΔG(tgt,STA,#t04) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(tgt,STA)⟩

ΔG(tgt,STA,#t04)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
0.00000000	0.000 ± 0.000	0.00	0	1	1	500	1	500	0.79	0.95
0.25000000	-30856.519 ± 0.012	0.00	0	1	1	500	1	500	0.79	0.97	0.95
0.50000000	-61713.338 ± 0.019	0.00	0	1	1	500	1	500	0.92	0.97	0.97
0.75000000	-92570.392 ± 0.025	0.20	100	1	1	500	1	500	0.89	0.98	0.97
1.00000000	-123427.644 ± 0.029	0.00	0	1	1	500	1	500			0.97

Comparison of ΔG(tgt,STA,#t04) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-123427.610 ± 0.032	0.033 ± 0.043	0.769
Natural Cubic	-123427.618 ± 0.033	0.025 ± 0.044	0.570
Clamped Cubic	-123427.610 ± 0.032	0.033 ± 0.043	0.769
MBAR	-123427.644 ± 0.029

ΔG(tgt,STA,#t04) DV/DL (kcal/mol)

The free energy ΔG(ref,STA,#t01) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(ref,STA)⟩

ΔG(ref,STA,#t01)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
0.00000000	0.000 ± 0.000	0.00	0	1	1	500	1	500	0.82	0.96
0.25000000	-30856.370 ± 0.012	0.00	0	1	1	500	1	500	0.88	0.97	0.96
0.50000000	-61713.019 ± 0.020	0.00	0	1	1	500	1	500	0.83	0.97	0.96
0.75000000	-92569.896 ± 0.026	0.00	0	1	1	500	1	500	0.90	0.98	0.97
1.00000000	-123426.966 ± 0.034	0.05	25	2	1	500	1	500			0.97

Comparison of ΔG(ref,STA,#t01) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-123426.950 ± 0.031	0.016 ± 0.046	0.356
Natural Cubic	-123426.964 ± 0.032	0.003 ± 0.046	0.055
Clamped Cubic	-123426.950 ± 0.031	0.016 ± 0.046	0.356
MBAR	-123426.966 ± 0.034

ΔG(ref,STA,#t01) DV/DL (kcal/mol)

The free energy ΔG(ref,STA,#t02) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(ref,STA)⟩

ΔG(ref,STA,#t02)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
0.00000000	0.000 ± 0.000	0.00	0	1	1	500	1	500	0.82	0.95
0.25000000	-30856.378 ± 0.012	0.00	0	1	1	500	1	500	0.81	0.97	0.96
0.50000000	-61713.044 ± 0.020	0.00	0	1	1	500	1	500	0.88	0.97	0.97
0.75000000	-92569.937 ± 0.027	0.00	0	1	1	500	1	500	0.83	0.98	0.98
1.00000000	-123427.014 ± 0.034	0.00	0	1	1	500	1	500			0.97

Comparison of ΔG(ref,STA,#t02) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-123426.977 ± 0.031	0.038 ± 0.046	0.823
Natural Cubic	-123426.977 ± 0.032	0.037 ± 0.046	0.808
Clamped Cubic	-123426.977 ± 0.031	0.038 ± 0.046	0.823
MBAR	-123427.014 ± 0.034

ΔG(ref,STA,#t02) DV/DL (kcal/mol)

The free energy ΔG(ref,STA,#t03) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(ref,STA)⟩

ΔG(ref,STA,#t03)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
0.00000000	0.000 ± 0.000	0.00	0	1	1	500	1	500	0.86	0.96
0.25000000	-30856.378 ± 0.013	0.00	0	1	1	500	1	500	0.84	0.96	0.95
0.50000000	-61713.034 ± 0.023	0.00	0	1	1	500	1	500	0.89	0.97	0.96
0.75000000	-92569.915 ± 0.031	0.15	75	1	1	500	1	500	0.89	0.98	0.97
1.00000000	-123426.979 ± 0.035	0.00	0	1	1	500	1	500			0.98

Comparison of ΔG(ref,STA,#t03) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-123426.975 ± 0.032	0.005 ± 0.048	0.099
Natural Cubic	-123426.993 ± 0.034	-0.013 ± 0.049	0.272
Clamped Cubic	-123426.975 ± 0.032	0.005 ± 0.048	0.099
MBAR	-123426.979 ± 0.035

ΔG(ref,STA,#t03) DV/DL (kcal/mol)

The free energy ΔG(ref,STA,#t04) was used in the calculation of the following quantities:
Click here to see ⟨ΔΔG⟩
Click here to see ⟨ΔG(ref,STA)⟩

ΔG(ref,STA,#t04)

Traj	ΔG	Prod. Region					All Data		S	RE
	MBAR	f_eq	N_eq	g_prod	g_ana	N_ana	g	N	Fwd	Fwd	Rev
0.00000000	0.000 ± 0.000	0.00	0	1	1	500	1	500	0.88	0.97
0.25000000	-30856.339 ± 0.013	0.00	0	1	1	500	1	500	0.86	0.96	0.94
0.50000000	-61712.962 ± 0.023	0.00	0	1	1	500	1	500	0.85	0.97	0.96
0.75000000	-92569.828 ± 0.029	0.00	0	1	1	500	1	500	0.91	0.98	0.97
1.00000000	-123426.896 ± 0.033	0.00	0	1	1	500	1	500			0.97

Comparison of ΔG(ref,STA,#t04) MBAR and TI results

Method	ΔG	ΔG-MBAR	T
Linear Interp.	-123426.888 ± 0.033	0.008 ± 0.046	0.168
Natural Cubic	-123426.900 ± 0.034	-0.004 ± 0.047	0.094
Clamped Cubic	-123426.888 ± 0.033	0.008 ± 0.046	0.168
MBAR	-123426.896 ± 0.033

ΔG(ref,STA,#t04) DV/DL (kcal/mol)