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Topic Title: ERROR ChemScript Mm2OptimizeGeometry does NOT iterate
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Created On: 3/8/2021 5:49 AM
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 3/8/2021 5:49 AM
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tdiaz

Posts: 2
Joined: 3/8/2021

I wanted to run Mm2 optimization as in Chem3D using ChemScript on python. The following function is supposed to do so, but it only runs once. Chaging the arguments for the RMS gradient or others do not make it iterate:

m = StructureData.LoadData('cis-Chalcone')

m.Mm2OptimizeGeometry(m.Mm2OptimizeGeometry(rmsGradient = 0.1,maxIterations = 1000,timeout_ms = 0,showIteration = True)

Instead, the only way to do the iteration is with a regular loop, but does not take the RMS gradient into account. However, this can yield an inaccurate optimization.

for i in range(300):

m_opt = m.Mm2OptimizeGeometry()

Has anyone cussessfully implemented an RMS gradient iteration on ChemScript?

Thank you

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