Computational Tools

Computational Tools:

  1. DFT Calculation: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization (Quantum ESPRESSO) Software.

  2. MD Simulations: Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Software.

  3. FEM-based Simulations: Elmer.


Analytical/Graphical Tools:

1. Plotting tools: QtGrace (Windows) or XMGrace (Linux).

2. Visualization tools: Visual Molecular Dynamics (VMD) and The Open Visualization Tools (OVITO)

Document Processor:

1. Manuscript preparation: LyX

Additional Tools:
1. Work manager: Slurm or SlurmForUbuntu20.04

2. Automatic Installation Slurm on CentOS 7 and 8: SlurmforCentOS

3. Automatic Installation Slurm on Ubuntu: SlurmforUbuntu