Search found 6 matches

by aleful
2016.12.06 22:54
Forum: Rigid Body Modelling
Topic: CORAL: problem achieving minimum no. of successful steps
Replies: 4
Views: 4644

Re: CORAL: problem achieving minimum no. of successful steps

Thank you for your advices, eventually EOM appeared to be more suitable for my system. Next to the dimer scattering data I have also one on a tetramer and as the further step I wanted to model the N-termini of four chains (with EOM). Anyhow I define the scattering mass I got an error: "Alignment Pro...
by aleful
2016.12.02 15:44
Forum: Rigid Body Modelling
Topic: CORAL: problem achieving minimum no. of successful steps
Replies: 4
Views: 4644

CORAL: problem achieving minimum no. of successful steps

Dear SAXS community, I have a SAXS data on 122 residue long protein and crystal structure of the same protein, but missing 51 residues at N-terminus. The protein is a dimer. I was trying to model the missing part with CORAL, but with default parameters it fails in the first iteration of simmulated a...
by aleful
2016.11.24 16:37
Forum: Working with Models
Topic: Chi^2 missing in CRYSOL output
Replies: 8
Views: 6948

Re: Chi^2 missing in CRYSOL output

crysol, ATSAS 2.7.1 (r6669)

it was downloaded and installed not more than a month ago
by aleful
2016.11.23 19:10
Forum: Working with Models
Topic: Chi^2 missing in CRYSOL output
Replies: 8
Views: 6948

Re: Chi^2 missing in CRYSOL output

Thank you for your answer. By saying ridiculous I meant I expect any value > 0. Especially that I have error estimates in my .dat file (column entitled sig(q), if I understand correctly). However, I cannot evaluate how accurate they are, but they are always at least one order of magnitude smaller th...
by aleful
2016.11.22 13:49
Forum: Working with Models
Topic: Chi^2 missing in CRYSOL output
Replies: 8
Views: 6948

Re: Chi^2 missing in CRYSOL output

Thank you for the answer. Do you know what is the range of Chi^2 "too high to be displayed"?. When I use datcmp the calculated Chi^2 is -1, what is a ridiculous value. I am aware that the fit is far from perfect, because xtal structure is lacking 52 residues at N-terminus (out of 133 contributing to...
by aleful
2016.11.18 18:39
Forum: Working with Models
Topic: Chi^2 missing in CRYSOL output
Replies: 8
Views: 6948

Chi^2 missing in CRYSOL output

In order to compare theoretical scattering from xtal structure with experimental data from solution I used CRYSOL. Although I received .fit output file with two curves, the chi^2 value is not reported. What is the way to have it printed? The log file in attachment.

thank you in advance,