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OpenFreeEnergy / openfe

The Open Free Energy toolkit
https://docs.openfree.energy
MIT License
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Trouble reconciling results from json with openfe gather --report raw #925

Open arjun-nufc opened 2 weeks ago

arjun-nufc commented 2 weeks ago

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 commented 2 weeks ago

@IAlibay - any thoughts?