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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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 (, 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?



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