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Local Grid and Periodic Boundary Conditions examples #184

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PaulWAyers opened this issue Aug 30, 2023 · 0 comments

Open

2 of 3 tasks

Local Grid and Periodic Boundary Conditions examples #184

PaulWAyers opened this issue Aug 30, 2023 · 0 comments

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PaulWAyers commented Aug 30, 2023 •

edited by marco-2023

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We should have an example of:

how to use the Local Grid functionality (to integrate local properties in a large molecule) which is based on KDTree
how to use an atomic grid in a molecule to do local integration
how to use periodic boundary conditions integrals.

FarnazH assigned marco-2023

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