QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Varshini on March 20, 2021, 08:42

Title: Potential settings in ATK force field
Post by: Varshini on March 20, 2021, 08:42

We are working in the domain of Molecular dynamics simulation. Recently we faced a problem in using Quantum ATK while studying the Acetone adsorption study on the ZnO surface. Force field/Terssoff potential is not given for the system consisting of C, H, O, and Zn elements. In such a case, we need help in providing appropriate parameters for carrying out the MD simulation with potential. 

Thanks and Regards

Sonia T

Title: Re: Potential settings in ATK force field
Post by: mlee on March 20, 2021, 10:52

If you know the force field parameters for C, H, O and Zn, you can add a new potential set using the Potential Editor in ForceFieldCalculator.

Title: Re: Potential settings in ATK force field
Post by: Varshini on March 22, 2021, 09:11

Thank you for your immediate response. As I am new to DFT calculation, I could not find the correct force field parameter. And I have tried as per the tutorial it didn't came out well. The atoms broke the bonds and came out of the unit cell. Could you please help in finding the correct potential parameters?

Thanks
Sonia T

Title: Re: Potential settings in ATK force field
Post by: Anders Blom on March 25, 2021, 02:07

Maybe this can give you inspiration and information: https://core.ac.uk/download/pdf/297280005.pdf