QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Anurag Chaudhury on March 27, 2017, 19:31

Title: missing bonds after optimization
Post by: Anurag Chaudhury on March 27, 2017, 19:31

After optimizing a Phosphorene sheet doped with a Sulphur atom, the bond between the S atom and adjacent P atom vanished, although the bond length between them is in accordance with previous reported results. Keeping the bond length same, can the bond be made to reappear? What is the criterion which ATK applies to show a bond between 2 atoms? 

Title: Re: missing bonds after optimization
Post by: Petr Khomyakov on March 27, 2017, 22:32

In the Builder, you may select Graphics->Properties->Atoms, and then increase Fuzz factor until you see "missing bonds" in your structure.

Title: Re: missing bonds after optimization
Post by: Anders Blom on March 28, 2017, 01:40

http://quantumwise.com/component/fsj_faqs/faq/846-bonds-between-some-atoms-are-missing?Itemid=101

Title: Re: missing bonds after optimization
Post by: Anurag Chaudhury on March 28, 2017, 02:22

Thanks a lot. :)