Author Topic: X-Ray scattering of MD trajectory  (Read 1530 times)

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Offline tafa11

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X-Ray scattering of MD trajectory
« 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?

Offline Anders Blom

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Offline tafa11

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Re: X-Ray scattering of MD trajectory
« Reply #2 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?

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Re: X-Ray scattering of MD trajectory
« Reply #3 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.

Offline tafa11

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Re: X-Ray scattering of MD trajectory
« Reply #4 on: April 29, 2024, 21:53 »
Thank you, it works now,  apparently I was using an old version!