CRYSOL 2.8.3 vs 2.8.4 release notes

Calculation of SAXS and SANS profiles (CRYSOL, CRYSON), superposition of models (SUPCOMB, DAMAVER, DAMCLUST), database DARA, PyMOL plugin SASpy
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clb1e21
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CRYSOL 2.8.3 vs 2.8.4 release notes

#1 Post by clb1e21 » 2022.03.14 15:22

Hi all,

I am trying to reproduce some old data and found some interestingly large discrepancies in Chi-squared values between models generated using CRYSOL 2.8.3 compared to 2.8.4.

Are there any release notes available online where the exact differences in the two CRYSOL models are detailed?

Many thanks in advance,

Cameron

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AL
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Re: CRYSOL 2.8.3 vs 2.8.4 release notes

#2 Post by AL » 2022.03.25 15:47

According to the 2.8 release notes, there were no changes of CRYSOL between 2.8.3 and 2.8.4. There were some CRYSOL changes in 2.7.

Are the different CRYSOL versions producing different fits or just reporting different Chi2 values? Before ATSAS 2.6 CRYSOL was reporting the square root of Chi2.
I recommend using the latest ATSAS version.
clb1e21 wrote: 2022.03.14 15:22... between models generated using CRYSOL 2.8.3 compared to 2.8.4.

Are there any release notes available online where the exact differences in the two CRYSOL models are detailed?
To avoid any misunderstanding: CRYSOL is not generating any models. CRYSOL computes theoretical X-ray scattering from a given PDB model; if an experimental SAXS data set is given CRYSOL minimizes the Chi2 by varying the average displaced solvent volume per atomic group, the contrast of the hydration shell and the relative background constant.

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