Simulation code of overdamped Langevin dynamics with periodic boundary conditions in Rust. This code implements a basic simulation mode, as well as a gradient-descent based equilibration/quenching and the Chen and Horing method for biasing of the system potential. Due to the lack of internal neighbor data this code is meant to be run on quite small systems (N < 100). The binary md-lv is the main executable from which simulations are run. The scripts directory contains workflows for automating simulation execution, and notebooks contains code for the post-processing analysis.

Building md-lv just requires cargo, which is easily obtained by download rustup from

cargo build --release

Additionally the binary can be installed in the $PATH by running

cargo install --path .

Simply execute ./target/release/md-lv to run a basic simulation. CLI parameters can be shown with the --help flag.