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Copy file name to clipboardExpand all lines: scripts/surface_charge/ReadMe.md
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## Summary
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This tool returns the surface charge for a given structure and list of supplied hkl and offsets.
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This tool returns the total surface charges for a given structure and list of supplied hkl indices and offsets.
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The script provides a GUI that can be used from Mercury or from the command line.
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The output is a HTML file with a table for all the all selected surfaces and their associated charge, projected surface areas and normalised surface charge.
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The output is an HTML file with a table for all the selected surfaces and their associated charges, projected surface areas, and normalised surface charges (surface charge per projected area).
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Charges are currently calculated using Gasteiger charges. Further development could be made to use user derived charges. Please let me know if that is something you'd like [amoldovan@ccdc.cam.ac.uk](amoldovan@ccdc.cam.ac.uk).
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Charges are currently calculated using the Gasteiger charge model. Further development could be made to use user derived charges. Please let us know if that is of interest: [support@ccdc.cam.ac.uk](support@ccdc.cam.ac.uk).
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Example Output:
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> **Note** - When comparing charges for structures out of the CSD and from mol2 files the values might be different as the bonding might not be the same. When importing a mol2 the bonding and charges have to be calculated on the fly. Whereas the CSD structures the bonding is pre-assigned.
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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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## Requirements
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- CSD-Particle Licence
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## Instructions on Running
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## Instructions for use
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- To Run from command line:
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```
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- To run from mercury:
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Add the folder containing the script to your Python API menu. Mercury -> CSD Python API-> Options -> Add Location. Then just select the `surface_charge.py` script from the drop down menu
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Add the folder containing the script to your Python API menu. Mercury -> CSD Python API-> Options -> Add Location. Then select the `surface_charge.py` script from the drop down menu
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Running either from the command line or Mercury you will get the same interface allowing you to select a refcode from the CSD or input a mol2 file directly.
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Running from either the command line or Mercury will show the same interface allowing you to select a refcode from the CSD or input a mol2 file directly.
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