LAMMPS
LAMMPS is a popular molecular dynamics suite created by Sandia National Laboratories. LAMMPS simulates interactions between atoms and molecules, and is an extensible system that can simulate pharmaceutical drug interactions, biological processes, nuclear fuels, and other interactions over very small timescales. The LAMMPS CPU template workflow utilizes a script pulled from a URL (e.g. a GitHub repository) to set up a LAMMPS simulation by generating or downloading required input files. You can also provide an optional script that saves the data to a persistent location.
The following section will walk you through: