Duello Web

Browser-based GUI for Duello -- compute osmotic second virial coefficients (B2) and dissociation constants (Kd) for rigid macromolecules using WebGPU.

Run in Browser

Visit https://mlund.github.io/duello-web/ (requires a WebGPU-capable browser: Chrome 113+, Edge 113+, or Safari 18+).

Run Locally

Native Desktop App

cargo run --release

Runs as a native desktop application with GPU acceleration.

WASM Development Server

Requires Trunk:

cargo install trunk
rustup target add wasm32-unknown-unknown
trunk serve

Opens at http://127.0.0.1:8080/. Use trunk serve --release for an optimized build.

Safari users: Use http://127.0.0.1:8080/ (not localhost). Safari requires a secure context for WebGPU, and 127.0.0.1 is treated as secure while localhost is not.

Features

• Upload PDB files or fetch directly from RCSB by PDB ID
• Coarse-grain with CALVADOS 3, Kim-Hummer, or Pasquier force fields
• GPU-accelerated 6D angular scan via WebGPU (browser) or wgpu (native)
• Interactive PMF plot with free energy and average energy
• Reports B2, reduced B2, Kd, molecular weights, and net charges
• Download CG structures (.xyz), topology (.yaml), and PMF data (.csv)