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 _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
