QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Bertha_He on June 27, 2019, 09:20

Title: How to check the bond angle of the crystal
Post by: Bertha_He on June 27, 2019, 09:20

Dear experts,
          I am using ATK 2016.04，I want to know how to check the bond angle of the crystal in the software.I am looking forward to your answer.Thank you.

Sincerely，
Bertha

Title: Re: How to check the bond angle of the crystal
Post by: Petr Khomyakov on June 27, 2019, 21:25

In more recent versions of QuantumATK, there exist Measure Tools in the Builder/Viewer to measure bond distance, angles between bonds and so on. In older versions, one may compute angles in a script, using atomic Cartesian coordinates, for example.

Title: Re: How to check the bond angle of the crystal
Post by: Bertha_He on June 28, 2019, 03:43

Quote from: Petr Khomyakov on June 27, 2019, 21:25

In more recent versions of QuantumATK, there exist Measure Tools in the Builder/Viewer to measure bond distance, angles between bonds and so on. In older versions, one may compute angles in a script, using atomic Cartesian coordinates, for example.

Thank you for your reply.I want to know how the old version should be computed using scripts. Can you give me an example?

Title: Re: How to check the bond angle of the crystal
Post by: Petr Khomyakov on June 28, 2019, 10:49

Unfortunately, we do not support 2016.4 version any longer. This functionality is available in newer versions. Please consider upgrading to a recent QuantumATK version at https://www.synopsys.com/silicon/quantumatk.html, where you can apply for a free trial version.

Title: Re: How to check the bond angle of the crystal
Post by: Martin_QW on June 28, 2019, 16:07

In 2016.4 you should be able to find a tool in the builder called Z-matrix (under coordinate tools). If you select 3 atoms the angle should be shown between them