Author Topic: Bond angle distribution plot  (Read 5246 times)

0 Members and 1 Guest are viewing this topic.

Offline HIMANI

  • Heavy QuantumATK user
  • ***
  • Posts: 67
  • Country: in
  • Reputation: 0
    • View Profile
Bond angle distribution plot
« on: March 30, 2015, 12:10 »
How to get bond angle distribution plot as it is shown in the following paper fig. 3.

Offline HIMANI

  • Heavy QuantumATK user
  • ***
  • Posts: 67
  • Country: in
  • Reputation: 0
    • View Profile
Re: Bond angle distribution plot
« Reply #1 on: April 1, 2015, 06:08 »
please reply........

Offline Julian Schneider

  • QuantumATK Staff
  • QuantumATK Guru
  • *****
  • Posts: 164
  • Country: dk
  • Reputation: 25
    • View Profile
Re: Bond angle distribution plot
« Reply #2 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 .

Offline HIMANI

  • Heavy QuantumATK user
  • ***
  • Posts: 67
  • Country: in
  • Reputation: 0
    • View Profile
Re: Bond angle distribution plot
« Reply #3 on: April 8, 2015, 07:21 »
can you provide me the script or else provide me with necessary information how can I write it?

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Bond angle distribution plot
« Reply #4 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/

Offline HIMANI

  • Heavy QuantumATK user
  • ***
  • Posts: 67
  • Country: in
  • Reputation: 0
    • View Profile
Re: Bond angle distribution plot
« Reply #5 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.!!!!