Codes/Scripts
Molecular Dynamics (MD)
Here are a few sample LAMMPS scripts for:
- Uniaxial Deformation
- Shock Simulation
- Thermal Conductivity Analysis
Uniaxial Deformation
Uniaxial compression
- Download uniaxial compression script
- for more info –> Check out our CMS article
Uniaxial tension
- Download uniaxial tension script [coming soon]
- for more info –> Check out our CMS article
Simple (edge) shear
- Download shear script [coming soon]
- for more info –> Check out our JAP article
Shock Simulation
This tutorial provides a LAMMPS script for shock simulation.
Thermal Conductivity Analysis
Muller-Plathe Method (reverse non-equilibrium molecular dynamics)
- Download rNEMD script
- for more info –> Check out our APL letter
Green-Kubo Method (equilibrium molecular dynamics)
- Download EMD script
- for more info –> Check out our APL letter
OVITO
Calculate atomic level von Mises stress from per-atom stress tensors
Bash
Edit repeating entries in a LAMMPS restart file to use as a continuation of previous file
- Download bash script [view code]
- for sample files & worked-out example –> See GitHub repo
Remove velocities (or any other unwanted properties) from xyz or data file
- Download bash script [view code]
- for sample files & worked-out example –> See GitHub repo