Ignore deuterium in CRYSON

Calculation of SAXS and SANS profiles (CRYSOL, CRYSON), superposition of models (SUPCOMB, DAMAVER, DAMCLUST), database DARA, PyMOL plugin SASpy
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anlarsen
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Ignore deuterium in CRYSON

#1 Post by anlarsen » 2017.03.07 11:08

Hi,

I am calculating a SANS curve from a PDB structure using CRYSON. The PDB has H's and D's added (with PHENIX). When saying "No" to the option "Account for explicit hydrogens? [ Y / N ]", I ignore the H's. But apparently the D's are not ignored. Shouldn't they be?

/Andreas

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AL
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deuterium not ignored by CRYSON

#2 Post by AL » 2017.03.09 12:21

Yes, they should be ignored. Thank you for reporting this.

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Deuteriums will be ignored in CRYSON 2.8.1

#3 Post by AL » 2017.03.16 11:39

Fixed by SaxsMax, deuteriums will be ignored starting from the next ATSAS release 2.8.1.

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Re: Ignore deuterium in CRYSON

#4 Post by anlarsen » 2017.03.16 12:18

Great, thank you SaxsMax

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ATSAS release 2.8.1 is available

#5 Post by AL » 2017.05.24 16:09

This issue has been fixed in ATSAS 2.8.1, please update.

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