QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HIMANI on March 30, 2015, 12:10

Title: Bond angle distribution plot
Post by: HIMANI on March 30, 2015, 12:10

How to get bond angle distribution plot as it is shown in the following paper fig. 3.

Title: Re: Bond angle distribution plot
Post by: HIMANI on April 1, 2015, 06:08

please reply........

Title: Re: Bond angle distribution plot
Post by: Julian Schneider on April 1, 2015, 09:04

There will be an bond angle analysis in the MD-Analyzer plugin in ATK-2015, which makes it possible to obtain such a plot with few clicks.
In ATK-2014, it is unfortunately only possible by writing a python script .

Title: Re: Bond angle distribution plot
Post by: HIMANI on April 8, 2015, 07:21

can you provide me the script or else provide me with necessary information how can I write it?

Title: Re: Bond angle distribution plot
Post by: zh on April 8, 2015, 09:58

Please refer to the following webpages:
1. Bond-angle Analysis (w/ NiTi order param also): AngleDist_v1.1.5.py  written by Stefan Bringuier
http://www.u.arizona.edu/~stefanb/code.html

2. Atomic structure analysis algorithms by A. Stukowski:
http://asa.ovito.org/

Title: Re: Bond angle distribution plot
Post by: HIMANI on April 16, 2015, 12:07

What changes I need to do in the python code you have given? As I am not familiar to the python language I am not able to do the changes. I want to generate the bond angle plot for amorphous Al2O3. Please help me.!!!!