On Fri, Oct 3, 2014 at 11:58 AM, Sneha Rangarajan <rsneha@umd.edu> wrote:
I did another round of refinement with default settings (XYZ,realsp, IndB and occ) with and without weight optimization.
Without weight opt, the Rfactors are 23/36 with RMSbonds-0.0108 and RMSangles-1.750
One idea would be to run AutoBuild again. I've seen cases before where it didn't converge using the default settings, and feeding a previous result back into the program for a second run produced significantly better models. It might help get rid of the overfitting.