[phenixbb] (no subject)
rsneha at umd.edu
Wed Oct 8 07:30:00 PDT 2014
This was a great idea. My Rfactors after a second round of autobuild are now 25/32. I think it might be getting there afterall ☺
From: Nathaniel Echols [mailto:nechols at lbl.gov]
Sent: Friday, October 03, 2014 3:08 PM
To: Sneha Rangarajan
Cc: Pavel Afonine; phenixbb at phenix-online.org
Subject: Re: [phenixbb] (no subject)
On Fri, Oct 3, 2014 at 11:58 AM, Sneha Rangarajan <rsneha at umd.edu<mailto: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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