QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: pervanem on December 3, 2019, 16:11

Title: the align of sulfur atoms for NEGF calculation (gold-antrancenedithole-gold)
Post by: pervanem on December 3, 2019, 16:11

Hi,
NEGF calculations, I try to prepare the molecular junctions.
But I could not align sulfur atoms.
This operation was easy on older versions of ATK (as 2016, 2017).
https://www.youtube.com/watch?v=aoErF-WpU0c&t=405s

it was very difficult in QuantumATK2018.06.

Can you help me?
thanks...

Title: Re: the align of sulfur atoms for NEGF calculation (gold-antrancenedithole-gold)
Post by: mlee on December 6, 2019, 09:25

If you prefer to use older version of move tool, upcoming release Q-2019.12 includes it as naming of "Advanced "in the move tool.