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Should default values for LJ parameters assumed when creating new AtomType? #509

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rsdefever opened this issue Feb 20, 2021 · 0 comments
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attention Something to take note of best-practice discussion good first issue Good for newcomers question Further information is requested

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@rsdefever
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from gmso.core.atom_type import AtomType
atom_type = AtomType(name="cc", mass=12.010, expression="4*epsilon*((sigma/r)**12 - (sigma/r)**6)")
print(atom_type.parameters)

Gives:

{'sigma': unyt_quantity(0.3, 'nm'), 'epsilon': unyt_quantity(0.3, 'kJ')}

This seems dangerous to me. Can we make them zero or nan or something? Thoughts?

@justinGilmer justinGilmer added attention Something to take note of best-practice discussion good first issue Good for newcomers question Further information is requested labels Apr 22, 2021
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attention Something to take note of best-practice discussion good first issue Good for newcomers question Further information is requested
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