Hello everyone,
Several years ago I wrote some sloppy python code which enabled Z-matrices in DASH format to be easily converted into TOPAS rigid bodies. I have had a few queries about the code, which I believe originated from this forum, so I hope this is the appropriate place to share a small update.
I have now updated the code, and also developed a very simple web-app to enable users to convert DASH ZMs to TOPAS rigid bodies without needing to download the script and run it yourself. The app can be found here:
https://zm-to-inp.streamlit.app/
And the associated code can be found here - https://github.com/mspillman/zmatrix-to-inp
DASH is now open source, and can be obtained for free here - https://github.com/ccdc-opensource/dash. It's able to convert a variety of crystallographic file formats to Z-matrices.
I no longer have access to a TOPAS license and so I cannot actually test that the output of the web app is free from errors or bugs. However, I am more than happy to try to fix things as they arise, so please feel free to reach out to me here if you have any:
- Bugs to report
- Requests for new features
- Suggestions for improvements
- Any other comments or queries regarding the code or app
I'll do my best to respond.