QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Nemthianhoi Zou on April 28, 2025, 14:51

Title: Optimized geometry configuration is not visible
Post by: Nemthianhoi Zou on April 28, 2025, 14:51

Hi everyone, I'm facing an error after running a Molecular Dynamics simulation that involves the following steps- Heating, quenching and geometry optimization. The simulation finishes successfully. However, when I try to open the optimized geometry in the Builder, the screen appears blank and no structure is visible. But i get to see the configuration in the data preview but if we try to open it in the viewer/Builder the blank screen without configuration is viewing. What could be the possible reasons for this behavior? How can I resolve or debug this issue?

Title: Re: Optimized geometry configuration is not visible
Post by: Anders Blom on April 29, 2025, 01:41

Hard to tell but maybe some atoms have run away during the course of the MD run, and now have very large coordinates. I guess the preview automatically wraps the structure, but you have to do that manually in the Builder.

Title: Re: Optimized geometry configuration is not visible
Post by: Nemthianhoi Zou on April 29, 2025, 12:51

Thank you!