faunus 3.0.0b1

Monte Carlo and Langevin dynamics for coarse-grained (bio)molecular simulation

Faunus

Experimental Rust implementation of Faunus — a molecular simulation framework for Monte Carlo and Langevin dynamics with support for arbitrary potentials, Ewald summation, coarse-grained models, and GPU-accelerated dynamics.

Install

Prebuilt binary — no Rust toolchain required:

pip install faunus        # or: uv tool install faunus

To build from source instead, install the Rust toolchain and run:

cargo install --git https://github.com/mlund/faunus-rs faunus --features gpu

Usage

faunus run --input input.yaml

See examples/ for simulation setups and the documentation for details.

Claude Code

Skills faunus-input and faunus-run help create YAML input files and run simulations, respectively. They trigger automatically, e.g.:

Set up an NPT simulation of 256 SPC/E water molecules with Ewald summation

Examples

Command	Description
scripts/twobody.sh	Free energy between two rigid multipolar bodies