We are currently investigating the shock response of materials using molecular dynamics (MD). This project showed us that the preparation of properly equilibrated MD models can be very challenging even for someone with a strong background in molecular modeling. Therefore, we would like to share some of our recent MD models with the research community.
This repository contains the MD model used in our recent paper published in Computational Materials Science. This repository contains the LAMMPS files required to run MD simulations of impact tests of the aluminum/polyurea structure shown below. The LAMMPS data file (164 MB) can be downloaded from here. The input and parameters files are available above (“impact_in.in” and “impact_para.params”). We used the Enhanced Monte Carlo pcakage to create the polymer model and the Open Visualization Tool for visualization.
A brief video overview of this model (and another) is available here.
The provided MATLAB code, projectile_z_v.m, can be used to track the position and velocity of the projectile; a typical plot is shown below.
If you are using Compute Canada, the "sub_gra.sh" script can be used to submit the job. The simulation will need ~11,000 core-hours.
If you would like to learn more about the model, please read our paper.
Good luck with your MD simulations.