QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: tafa11 on April 26, 2024, 17:15

Title: X-Ray scattering of MD trajectory
Post by: tafa11 on April 26, 2024, 17:15

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

Title: Re: X-Ray scattering of MD trajectory
Post by: Anders Blom on April 26, 2024, 19:28

Yes, you can!

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

Title: Re: X-Ray scattering of MD trajectory
Post by: tafa11 on April 27, 2024, 04:58

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?

Title: Re: X-Ray scattering of MD trajectory
Post by: Anders Blom on April 29, 2024, 18:59

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.

Title: Re: X-Ray scattering of MD trajectory
Post by: tafa11 on April 29, 2024, 21:53

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