ljsim is a pico-tool for running molecular dynamics (MD) simulations of homogenenous Lennard-Jones fluids in the NVE/NVT ensemble. You can do everything ljsim can do, and vastly more, in any of the common MD software packages; I wrote this mostly to learn things.
If you want to use ljsim, you can clone this repo, and compile the binary with g++ src/*.cc -o ./ljsim -std=c++11. Any gcc or clang that supports c++11 should be fine.
- Support for arbitrary mixtures
- Cleaner way to configure
- Data output file format
- Thermostat for NVT simulations
- Better testing harness
- Performance optimization
- Pivot into a library