Author Topic: ForceField Calculation Parameters  (Read 5523 times)

0 Members and 1 Guest are viewing this topic.

Offline vindejf

  • New QuantumATK user
  • *
  • Posts: 1
  • Country: sg
  • Reputation: 0
    • View Profile
ForceField Calculation Parameters
« 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.
« Last Edit: January 12, 2022, 14:41 by vindejf »