Questions about UFF optimisation with RDKit #7430
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jennijones
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I noticed that RDKit has two ways of performing a UFF geometry optimisation, either with
UFFOptimizeMolecule(mol, maxIters=10000)
orff = AllChem.UFFGetMoleculeForceField(mol, maxIters=10000) ff.Initialize() ff.Minimize(maxIts=10000)
Should these two methods result in the same optimised xyz coordinates or is there some difference between them?
What are the units for forceTol as a parameter in the Minimize() function?
What are the units of gradient returned by the calcGrad() function?
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