[question]How to customize the crystal structure and PKA direction

Question

[question]How to customize the crystal structure and PKA direction

Closed this issue 2 months ago · 2 comments

I want to define a crystal structure myself and select the central atom as the PKA, and also set the direction of the PKA. How should I proceed?

Answer 1 · 2024-07-01T18:04:13.000Z

Hi @ruio248; RustBCA uses the amorphous material approximation. There is currently no way to define a crystal structure. While it would be possible to add this functionality, there are currently no plans to do so.

Pre-existing alternatives for this would be MARLOWE or ACAT.

Answer 2 · 2024-07-25T17:25:40.000Z

I'll close this issue for now, but feel free to comment on this issue if you have any followup questions or open a new issue for any other reason.