[phenixbb] (no subject)

Nathaniel Echols nechols at lbl.gov
Fri Oct 3 12:08:06 PDT 2014

On Fri, Oct 3, 2014 at 11:58 AM, Sneha Rangarajan <rsneha at 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.

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