Element-specific scaling of vdW radii

grimme-lab / MindlessGen

Mindless molecule generator in a Python package.

Apache License 2.0

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Open marcelmbn opened 1 week ago

marcelmbn commented 1 week ago

relevant for cases in which a close contact for one central atom is desired
if vdW radii are partially not perfectly suited for this approach, they could be corrected
could be applied to the vdw radii in general

marcelmbn commented 1 week ago

We could also implement the following package. https://github.com/MolSSI/QCElemental