Bevy Molecular Dynamics

Real-time molecular dynamics simulation in Rust using the Bevy engine. Simulate molecules from SMILES strings with custom physics and interactive manipulation.

Demo: md.fedor.ee

Technical Overview

• Physics: Bond, angle, Lennard-Jones, and Coulomb force calculations
• Molecule generation: SMILES → 3D via Python/RDKit backend
• Interaction: Atom selection, force application, simulation pausing
• UI: egui panels for amino acid spawning and force visualization

Architecture

• Native core: Rust/Bevy desktop application
• Web deployment: WASM frontend + FastAPI backend
• Infrastructure: Docker containers, Nginx reverse proxy, DigitalOcean VPS
• CI/CD: GitHub Actions for automated builds and deployments

Local Execution

pip install -r api/requirements.txt
cargo run