Generate theoretical I vs q curves

Calculation of SAXS and SANS profiles (CRYSOL, CRYSON), superposition of models (SUPCOMB, DAMAVER, DAMCLUST), database DARA
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prithaghosh
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Generate theoretical I vs q curves

#1 Post by prithaghosh » 2019.04.25 17:20

Hello,

How can I output the theoretical I vs q curve for a model that is calculated by CRYSOL? If I provide the experimental SAXS curve, then I get the fitted I vs q curve, else I get the p(r) vs r curve.

Thank you in advance!

prithaghosh
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Re: Generate theoretical I vs q curves

#2 Post by prithaghosh » 2019.04.29 17:53

Please let me know if anyone can help me with this!

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AL
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Re: Generate theoretical I vs q curves

#3 Post by AL » 2019.04.30 10:27

prithaghosh wrote:
2019.04.25 17:20
How can I output the theoretical I vs q curve for a model that is calculated by CRYSOL?
$ crysol model.pdb

The output file model00.int will contain the calculated scattering intensity.

prithaghosh
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Posts: 7
Joined: 2019.02.22 18:20

Re: Generate theoretical I vs q curves

#4 Post by prithaghosh » 2019.04.30 13:16

Thank you so much! This is really helpful!

prithaghosh
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Posts: 7
Joined: 2019.02.22 18:20

Re: Generate theoretical I vs q curves

#5 Post by prithaghosh » 2019.05.10 10:43

Hello,

The theoretically generated scattering curves have a four to five fold difference in intensity than the experimental curves. We in the lab have tried this in multiple projects, and always the same issue is there. Is it a problem with how the intensities are calculated?

Thank you in advance.

Regards
Pritha

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