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Element-specific scaling of vdW radii #59

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marcelmbn opened this issue Oct 9, 2024 · 1 comment
Open

Element-specific scaling of vdW radii #59

marcelmbn opened this issue Oct 9, 2024 · 1 comment
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algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request

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@marcelmbn
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  • 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 marcelmbn added enhancement New feature or request algorithm Related to the back-end algorithm for generating the mindless molecules. labels Oct 9, 2024
@marcelmbn
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We could also implement the following package.
https://github.com/MolSSI/QCElemental

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algorithm Related to the back-end algorithm for generating the mindless molecules. enhancement New feature or request
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