Universal extensible molecular simulation engine

[WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility

Rust Wrapper around the GROMACS libxdrfile library. A low level api to read and write molecular trajectories in .xtc and .trr format.

Construct substrates for molecular dynamics simulations.

trajectory analysis

Classic molecular dynamics data structure implemented in Rust.

Basic utility for velocity autocorrelation written in Rust.

MD toolbox written in rust

simple MD simulation program written in rust

In-progress Rust/WASM/wgpu/React tool/toy for simulating, visualizing, and exploring simulations at the atomic scale (with classical dynamics).

Simple parallel molecular dynamics simulation of a Lennard-Jones fluid in Rust 🦀