diff --git a/scripts/ReadMe.md b/scripts/ReadMe.md index accf591..f637055 100644 --- a/scripts/ReadMe.md +++ b/scripts/ReadMe.md @@ -7,6 +7,10 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to - Concatenates mol2 files present in working directory to a single `.mol2` file. +## Conformer demo + +- A short script to generate conformers with some rudimentary analysis for a single molecule. + ## Create CASTEP Input - Creates input files (`.cell` and `.param`) files for a given compound through Mercury. @@ -36,6 +40,10 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to - Performs a multi-component HBP calculation for a given library of co-formers. +## November 2023 morphology webinar + +- A collection of scripts from the November 2023 CCDC Webinar on crystal morphologies. + ## Packing similarity dendrogram - Construct a dendrogram for an input set of structures based on packing-similarity analysis. @@ -44,17 +52,21 @@ This folder contains scripts submitted by users or CCDC scientists for anyone to - Calculates the simulated BFDH particle rugosity weighted by facet area. -## Surface Charge - -- Calculates the surface charge for a given structure and surface terminations. Runs both from CMD and Mercury. - ## Refcodes With Properties - A script for generating refcode lists with specific properties from an easy-to-read control file. +## Show semiconductor properties + +- Displays semiconductor properties for the structure currently loaded in Mercury. + +## Surface Charge + +- Calculates the surface charge for a given structure and surface terminations. Runs both from CMD and Mercury. + ## Void Search -- A script to search on pre-calculated Void properties +- A script to search on pre-calculated Void properties. ## Tips