QuantumATK > General Questions and Answers

Questions about the functions of Molecular Dynamics

(1/3) > >>

shyoun:
I want to try the simulation in this paper through the QuantumATK Nanolab.
https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.7b01727
It is a simulation in which predeposited MoO3 adds S2 gas to create MoS2.

I wonder if the following functions are possible in QuantumATK.
1. Can I graph the energy of the structure that changes through the NEB like Fig2?   I saw that there was the NEB tab in the Builder, but I couldn't find a way to see the change of energy.
2. I want to use ForceFieldCalculater, but there is no information about Mo. Is there no problem to proceed with Molecular Dynamics even if it's not ForceFiledCalculater?

mlee:
You can use the NEB calculation. After finishing the NEB calculation, you can see it in the movie tool.
Available force fields in QuantumATK are shown in the ForceFieldCalculator. If you cannot find the force field of Mo in the ForceFieldCalculator, QuantumATK doesn't include it. You need to add the Mo force field parameter using the Potential Editor. Otherwise you need to use DFT code instead of force field parameter. 

shyoun:
Thank you for your answer!

And.. I have another question. When I press the Particle Type part of the edit tab of ReaxFF in ForceFieldCalculator, the epsilon and sigma of all atoms are zero. Is there no problem with this? Is it automatically calculated and entered by a parameter? If so, is it okay to add Molybdenum as an Add tab without any additional information?

shyoun:

--- Quote from: shyoun on March 10, 2021, 03:54 ---Thank you for your answer!

And.. I have another question. When I press the Particle Type part of the edit tab of ReaxFF in ForceFieldCalculator, the Lennard-Jones parameter: epsilon and sigma of all atoms are zero. Is there no problem with this? Is it automatically calculated and entered by a parameter? If so, is it okay to add Molybdenum as an Add tab without any additional information?

--- End quote ---

mlee:
You need to define the force field parameter with bonded and non-bonded terms.

Navigation

[0] Message Index

[#] Next page