Trouble reconciling results from json with openfe gather --report raw

[arjun-nufc]

Hi, I am seeing different results from openfe gather --report raw and the estimate found in the results.json file.

This is what i get from openfe gather --report raw:

leg	ligand_i	ligand_j	DG(i->j) (kcal/mol)	MBAR uncertainty (kcal/mol)
complex	lig1	lig2	0.10	0.06
solvent	lig1	lig2	-0.68	0.06

This is what i get from the complex leg when reading in the results.json file:

>>>f = open("Transformation-b10b89ea4409926d4462e859b88a4f30_results.json", 'r')
>>>d = json.loads(f.read())
>>>d["estimate"]
{'magnitude': -0.2931549270309974, 'unit': 'kilocalorie_per_mole', ':is_custom:': True, 'pint_unit_registry': 'openff_units'}

should the numbers from the complex leg of openfe gather --report raw match with that of the value for "estimate" from the json? If not, can someone explain to me what these two numbers represent ?

Thanks in advance,
Arjun

[arjun-nufc]

@IAlibay - any thoughts?