Author Topic: Potential settings in ATK force field  (Read 173 times)

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Offline Varshini

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Potential settings in ATK force field
« 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. 

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Sonia T

Offline mlee

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Re: Potential settings in ATK force field
« Reply #1 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.

Offline Varshini

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Re: Potential settings in ATK force field
« Reply #2 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

Offline Anders Blom

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Re: Potential settings in ATK force field
« Reply #3 on: March 25, 2021, 02:07 »
Maybe this can give you inspiration and information: https://core.ac.uk/download/pdf/297280005.pdf