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Issue with ions created using SMILES #26

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paulsaxe opened this issue Jan 30, 2023 · 0 comments
Open

Issue with ions created using SMILES #26

paulsaxe opened this issue Jan 30, 2023 · 0 comments
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@paulsaxe
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  • packmol step version:
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Description

Trying to add Li+ as a structure

What I Did

defined the SMILES as [LiH0] or [Li+] In both cases added it added an H atom
Same for [PH0](F)(F)(F)(F)(F)F or anion analog.

@paulsaxe paulsaxe added the bug Something isn't working label Jan 30, 2023
@paulsaxe paulsaxe self-assigned this Jan 30, 2023
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