QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jeong9090 on March 7, 2018, 18:54

Title: Optimize the structure of materials
Post by: jeong9090 on March 7, 2018, 18:54

Hi,

I'm working on MD simulation with LAMMPS.

I'm building some materials structure with VNL academic version.

While MD simulation with LAMMPS, NPT, NVE and thermal equilibrium steps were conducted before calculating.

If I make a material structure with VNL and it is exported to LAMMPS input file, do I need to optimize the material's structure before exporting LAMMPS input file?

If I have to do it,  please let me know its process.

I'd really appreciate it.

Thanks,

Jaeyoung Jeong

Title: Re: Optimize the structure of materials
Post by: Petr Khomyakov on March 8, 2018, 14:20

I guess it is totally up to you how to do it. You can do geometry optimization of the structure in QuantumATK, and I presume the same can be done in LAMMPS. 

Title: Re: Optimize the structure of materials
Post by: jeong9090 on March 8, 2018, 15:58

Hi,

Thanks, Petr Khomyakov