CRYSOL error: Fortran run-time error

Calculation of SAXS and SANS profiles (CRYSOL, CRYSON), superposition of models (SUPCOMB, DAMAVER, DAMCLUST), database DARA
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asementilli
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Joined: 2019.04.13 17:53

CRYSOL error: Fortran run-time error

#1 Post by asementilli » 2019.04.13 18:12

Hi all,

New CRYSOL user here.

While I'm not a really a SAXS practitioner, I use CRYSOL to verify the validity and stability of molecular dynamics simulations by comparing the diffraction reflections to experimental pXRD/WAXS data.

In short, I have WAXS and XRD data for peptide assemblies that arrange themselves into a crystalline-like lattice. I can build models of these assemblies in molecular graphics software according to experimental constrains, export them as PDBs, and generate a simulated diffraction pattern using CRYSOL.

My difficulty is when I try to take this model, run it through molecular dynamics, and use a PDB generated from the final frame of the trajectory in CRYSOL, I obtain a Fortran run-time error:
"forrtl: severe (408): fort: (4) Variable AUXLINE has substring ending point 129 which is greater than the variable length of 128"

I've tried re-exporting the trajectory frame coordinates from two different software (Maestro and VMD), but this error message comes up with every PDB I submit following and MD job.

To verify the software I have is functional, I loaded an older model file before simulating it, and CRYSOL read and exported an intensity plot just fine.

Looking around this forum, I see a handful of other people encounter this issue, and the reason seems to be something wrong with the PDB itself. But, peculiarly, I tried submitting the job to the online version of CRYSOL (https://www.embl-hamburg.de/biosaxs/atsas-online/), on this "problematic PDB," and it worked. The problem is that the online submission form wouldn't let me plot beyond an A-1 = 1, and I need a maximum angle = 2 to fully analyze my data.

Do you know if there's a way to extend the max angle on the online submission form or a way to figure out what PDB issues could be causing this fortran issue?

Thanks!

-Anthony

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