[CCP14 Home: (Frames | No Frames)]
CCP14 Mirrors: [UK] | [CA] | [US] | [AU]

(This Webpage Page in No Frames Mode)

CCP14

Methods, Problems and Solutions

GSAS (General Structure Analysis System) Rietveld powder diffraction and Single Crystal software

GSAS - Premature Termination of Refinement in GENLES without losing current refinement state

The CCP14 Homepage is at http://www.ccp14.ac.uk

[Back to Problems and Solutions] [Back to GSAS Hints/Resources]

[The reference to use for GSAS in any resulting publications is: A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)", Los Alamos National Laboratory Report LAUR 86-748 (1994).]

Email extract: Premature Termination of GENLES but keeping current refinement information

X-Sender: Bob Von Dreele
Date: Thu, 08 Mar 2001 08:05:55 -0700
To: "L. Cranswick" 
Subject: Re: 

Dear Lachlan,
See below...

.
.
.

After each cycle GENLES updates the exp file with all information. So if
you kill a run it will reflect the results of the last completed cycle.
Beware though, killing GENLES when it is inverting the matrix & updating
the exp file can ruin the exp file. It's safe to kill it while it's working
through a histogram (any kind). Previously processed points in that
histogram will have the new values in them. I do this thing quite often
with proteins. Also note that GENLES can "go uphill" a bit in the minimization.

Bob


[Back to Problems and Solutions] [Back to GSAS Hints/Resources]

[CCP14 Home: (Frames | No Frames)]
CCP14 Mirrors: [UK] | [CA] | [US] | [AU]

(This Webpage Page in No Frames Mode)

If you have any queries or comments, please feel free to contact the CCP14