QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: John on July 10, 2011, 09:28

Title: two-probe model in new version
Post by: John on July 10, 2011, 09:28

Dear Sir,
   In the new version 11.2.3, when building one two-probe model like the Au-S-alkene-S-Au (the example in Custom->Molecular Junction, as shown inthe attachment), it seems that the central molecule is always tilted (the X and Y positions of the two end S atoms are not same).
Whether is there one  convemient way to tune the molecule position, so that when one new molecule (like S-molecule-S) is dropped to "Drop configure here" the two end S atoms are automatically moved to one hollow site near the center of the electrode sections,respectively, and have same X and Y positions.

Thank you.

Title: Re: two-probe model in new version
Post by: Anders Blom on July 10, 2011, 15:29

It can be a bit tricky for some molecules, but try playing around with the parameters, not least the bonding angle, but also check which "layer" the right end bonds to.