Max number of atoms 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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dggreene
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Max number of atoms in CRYSON

#1 Post by dggreene » 2013.04.03 19:29

I am trying to calculate the scattering from a large protein complex (about 75 protein molecules ~2e5 atoms). When I load the pdb file, CRYSON crashes without giving an error (at least none listed in the log). Is there a maximum number of atoms CRYSON can calculate? If so, is there any way to increase this number?

Thanks

SOLUTION: When the atom id in my pdb file got to 6 digits, the columns shifted. Removing a space such that the columns were properly aligned solved the issue.
Last edited by dggreene on 2013.04.03 22:58, edited 1 time in total.

franke
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Re: Max number of atoms in CRYSON

#2 Post by franke » 2013.04.03 20:10

dggreene wrote:If so, is there any way to increase this number?
As it is good 'ol Fortran: recompile it with larger constants ;)

Could you attach the pdb here or send it to atsas@embl-hamburg.de, ideally together with a copy-paste of your whole session? We'd run it ourselves and fix any issues for the next release (and maybe send you an updated binary if you need it sooner; what's your platform?).

Thanks for the report.

dggreene
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Re: Max number of atoms in CRYSON

#3 Post by dggreene » 2013.04.03 21:00

Thanks for the quick reply! I sent you the information you requested.

I am going to try to recompile the software. Where can I find the source code?

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