mm~qmmm

Results calculated with edgembar version 0.0 hash e516770 on Mon Jun 29 16:35:48 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=-5.9398040292e-01 c0=1.7450592390e-25 c2=4.2216353788e-01 c3=-2.1733032666e-13. 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.

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.	-0.594 ± 0.048	-123427.591 ± 0.046	-123426.997 ± 0.013	0.01	6

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.	-123427.591 ± 0.046	-123427.550 ± 0.022	-123427.654 ± 0.018	-123427.486 ± 0.019	-123427.673 ± 0.042

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.	-123426.997 ± 0.013	-123427.019 ± 0.018	-123426.972 ± 0.013	-123426.994 ± 0.022	-123427.002 ± 0.012

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
	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	11	11	500	11	500		0.98
1.00000000	-123427.550 ± 0.022

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	0.05	25	3	5	500	5	500		0.98
1.00000000	-123427.654 ± 0.018

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
	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	4	4	500	4	500		0.98
1.00000000	-123427.486 ± 0.019

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
	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	14	14	500	14	500		0.97
1.00000000	-123427.673 ± 0.042

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
	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	6	6	500	6	500		0.98
1.00000000	-123427.019 ± 0.018

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
	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	4	4	500	4	500		0.99
1.00000000	-123426.972 ± 0.013

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
	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	9	9	500	9	500		0.98
1.00000000	-123426.994 ± 0.022

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
	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	4	4	500	4	500		0.99
1.00000000	-123427.002 ± 0.012