QuantumATK > General Questions and Answers

X-Ray scattering of MD trajectory

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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!

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