[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

Changing Bond Restraint ESDs in the GSAS EXP File

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).]

Concatinated comments from Bob von Dreele

From: [email protected] (Bob Von Dreele)
Date: Wed, 14 Mar 2001 14:40:01 -0700
To: Lachlan Cranswick [[email protected]]


>Is there a way to only change "bond restraint ESDs" in EXPEDT?
>      i.e., change the ESD of bond restraints 1 to 600 to 0.05 ?

Right now only by hand editing the exp file.  I'll look into changing this.


From: [email protected] (Bob Von Dreele)
Date: Wed, 14 Mar 2001 16:43:08 -0700
To: Lachlan Cranswick [[email protected]]

>I have been avoiding playing with the EXP file by hand in case I 
>did something that causes everything to go haywire.

The main thing is to preserve the format for the items. The exp file is
read in fixed format. The record lengths are fixed at 80 characters but
expedt can fix most mistakes and make a new one.

[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