Guides

In-depth guides for using GADES with different simulation backends and advanced features.

Backend Integration

• OpenMM Integration - Using GADES with OpenMM
• ASE Integration - Using GADES with the Atomic Simulation Environment

Performance & Scaling

• Scaling to Large Systems - Matrix-free Lanczos for 1000+ atom systems

Topics Covered

OpenMM Integration Guide

The OpenMM integration guide covers:

• Quick start with GADESForceUpdater as an OpenMM reporter
• How createGADESBiasForce works and why force groups matter
• Setup constraints (force must be added before Simulation)
• Advanced options: eigensolver, Bofill update, stability checking
• Comparison with the ASE backend

ASE Integration Guide

The ASE integration guide covers:

• Quick start with the with_gades factory method
• Understanding the circular dependency architecture
• Comparison of initialization patterns (factory vs. manual)
• Advanced usage and optional features
• Comparison with OpenMM backend

Large Systems Guide

The large systems guide covers:

• Understanding the scaling challenge (O(N²) memory, O(N³) time)
• Matrix-free solution with Hessian-vector products
• Eigensolver options comparison (numpy, lanczos, lanczos_hvp)
• Parameter tuning for large systems
• Benchmarking and troubleshooting