Inter-label distance restraint

Score

The default distance restraint for inter-label distances follows closely [KPS+12]. The score is sum of squared deviations between modeled and experimental observables and weighted by the combined experimental and model uncertainty.

\[\chi^2 = \sum_i \left(\frac{d_i - m_i}{\sigma_{\pm,i}} \right)^2\]

Here, \(m_i\) is a modeled experimental observable, \(d_i\) is the corresponding experimental distance, and \(\sigma_{\pm,i}\) is uncertainty of the observable. The restraint allows to define different weights \(\sigma_{\pm,i}\) for positive and negative deviations.

Applications

Inter-label distance restraints are used in the following PMI modeling examples: * T4L (FRET) * mGBP2 (FRET, SAXS, Xlink)

and the program imp_bff flexfit * TG2 modeling with ``imp_bff flexfit` <../../auto_examples/structure/tg2_flexfit.ipynb>`__