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committedOct 8, 2024·
Updated ReadMe SCI-1404
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‎scripts/surface_charge/ReadMe.md

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@@ -11,7 +11,7 @@ Charges are currently calculated using the Gasteiger charge model. Further devel
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Example Output:
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![Example Output](assets/example_output.png)
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![Example Output](assets/example_output_hxacan28.png)
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> **Note** - When comparing charges for non-CSD structures and structures from mol2 files the values might be different as the bonding might not be the same. When importing a mol2 file the bonding and charges may have to be calculated on the fly, whereas this information is assigned for CSD entries.
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