QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: vindejf on January 12, 2022, 14:24

Title: ForceField Calculation Parameters
Post by: vindejf on January 12, 2022, 14:24

Hi,

I am a new user of both Quantum ATK and molecular dynamics simulation. I noticed that there is a need to add in partial charges, bond potential parameters for different atoms of an organic compound for simulation. It can be found in the atom tags section of the tutorial.

https://docs.quantumatk.com/tutorials/viscosity_methanol/viscosity_methanol.html#

Can I know where do I get those values?

Thank you.