Hello Charles, Thank you for the answer. Yes i´m referring to the energy. Ok, so in this case the principal observable would be the chi^2 to the experimental saxs data i imagine. Is there any option to do a softer refinement? Maybe lowering the ini_t? Any other parameter that i´m missing?
Thank you Tiago On Mon, Jun 8, 2015 at 6:12 PM, Charles Schwieters <[email protected]> wrote: > > Hello Tiago-- > > > > > I´m interested in refining the "flexible" (not seen in the density) > > parts of an x-ray structure using saxs data. I´ve attached the > > script below. The models are getting good chi2 scores, but the > > overall score is always positive. I´ve restrained the dihedrals to > > the secondary structure elements, from the original structure. I´ve > > also used the Rg from the experimental data. I´m a recent user of > > xplor. Looking at the tutorials i´ve made my script, joining what > > seemed the most reasonable modules. Could you give some advice in > > why the scores are positive or if i should change anything in the > > script? > > > > > https://dl.dropboxusercontent.com/u/2464095/sample_xpmor_scriptMaker_with_dihedralVg.py > > > > By ``overall score,'' are you referring to energy? Absolute values of > energy are pretty meaningless in these structure calculations. What is > important is that observables are fit to the expected accuracy, and > that there are only a small number of covalent violations and atomic > overlaps. > > I hope this helps-- > Charles >
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