X-Ray scattering of MD trajectory

[tafa11]

Is it possible to compute XRD of a molecular dynamics trajectory using QuantumATK? If possible how does one go about doing it?

[Anders Blom]

Yes, you can!

https://docs.quantumatk.com/manual/Types/XRayScattering/XRayScattering.html

[tafa11]

Thanks for the response, I saw what the manual says and was under the impression that X-Ray scattering is one of the analysis options under MD analyzer but it is not, is there something I am missing?

[Anders Blom]

It is, at least in the newest version that I use (2023.12-SP1), but I think it's been there for quite some time.

[tafa11]

Thank you, it works now,  apparently I was using an old version!