> Point #2 would hold if we routinely let our refinements run to > convergence; seems common though to run "10 cycles" or "50 cycles" instead > and draw conclusions from the behaviour of the metrics. Are the conclusions > really much different from the comparison-at-convergence you advocate? > Which is in practice often less convenient. >
May be run refinement many times with slightly different starting points and consider looking at an ensemble? "Convergence" seems to have a vague meaning when it comes to macromolecular crystallographic structure refinement (p. 75-76 here: http://www.phenix-online.org/presentations/latest/pavel_refinement_general.pdf ) Pavel
