Search found 9 matches

by Anne M
2018.02.23 19:14
Forum: Model evaluation and manipulation
Topic: volumes in CRYSON
Replies: 0
Views: 10536

volumes in CRYSON

Hello ATSAS team, comparing the volumes of lysozyme calculated by crysol and cryson, we found a huge discrepancy (not explained by a hydration layer) and the different volumes calculated by cryson are not really consistent Log files below. For example, CRYSON said : Dry volume : 0.1598E+06 while CRY...
by Anne M
2017.12.13 13:08
Forum: Mixtures and flexible systems
Topic: sreflex for neutrons. "ERROR log file does not exist"
Replies: 1
Views: 4914

sreflex for neutrons. "ERROR log file does not exist"

Dear Atsas team/Alejandro, I am running sreflex on SANS data. My last trial almost worked but eventually failed with the strange error: TIMED OUT: "cryson" ("-nosmy", "-p", "tmp\cp3\cp3", "tmp\cp3\cp3.pdb", "tmp\cp3\cp3.dat") after: 3600 seconds ERROR -- FILE tmp\cp3\cp3.log DOES NOT EXIST This is t...
by Anne M
2017.09.21 15:33
Forum: Model evaluation and manipulation
Topic: Cryson .fit files 3 or 4 columns
Replies: 2
Views: 5448

Re: Cryson .fit files 3 or 4 columns

Perfect, thank you very much Al.

Anne
by Anne M
2017.09.20 16:03
Forum: Model evaluation and manipulation
Topic: Cryson .fit files 3 or 4 columns
Replies: 2
Views: 5448

Cryson .fit files 3 or 4 columns

Dear ATSAS team, I am trying to calculate many SANS profiles from pdb to combine them using multifoxs, which need .fit files of 3 columns. If I use the windows Graphical interface, I do have a 3-column .fit file, but I treat pdb files one by one... If I use the command-line version (windows or linux...
by Anne M
2017.04.27 12:04
Forum: Model evaluation and manipulation
Topic: SUPCOMB error: unable to read pdb files
Replies: 3
Views: 6335

Re: SUPCOMB error: unable to read pdb files

Dear Sasha,
I opened a new command shell and run the same command again and this time it worked!!!
It is mysterious, but it is solved!
Thank you very much.
Regards
Anne
by Anne M
2017.04.27 11:57
Forum: Model evaluation and manipulation
Topic: SUPCOMB error: unable to read pdb files
Replies: 3
Views: 6335

Re: SUPCOMB error: unable to read pdb files

Dear Sasha, Thank you for your answer. Yes, I have both pdb files and the .exe all in the same directory. I tried supalm but this time I had the error: "insufficient number of argument". In the help, I saw that I need to enter parameters to calculate the scattering curve of the model, but I have it ...
by Anne M
2017.04.20 15:02
Forum: Model evaluation and manipulation
Topic: SUPCOMB error: unable to read pdb files
Replies: 3
Views: 6335

SUPCOMB error: unable to read pdb files

Hello Atsas guys, I am trying to superimpose a dammif-created model and a crystal structure. I type: >supcomb 4igg.pdb HA_100D2O_NoSymm_dammif.pdb And I get the error message: error: unable to read input file: 4igg.pdb I tried to inverse file order and it is the first file (so the other one) which c...
by Anne M
2013.04.26 11:42
Forum: Ab initio shape determination
Topic: damsel error
Replies: 1
Views: 2074

damsel error

Hi ATSAS people, damsel does not manage to run with my dammif shapes. I receive this error: At line 504 of file /scratch/svn/atsas-2.5.1/atsas/supcomb/libsupcomb.f90 Fortran runtime error: Bad value during floating point read The chi values are between 4 and 7. Is it the reason? Visually, the fits a...
by Anne M
2013.02.12 17:39
Forum: Primary data processing
Topic: AutoRg qulity and aggregation
Replies: 2
Views: 2612

AutoRg qulity and aggregation

Hello SAXSpeople,

I would like to know what does the "quality" and "Aggregated" values mean in AutoRg, how they are calculated...

Thanks

Anne