Examples

The examples below progress from a simple 2D analytical system to a production protein simulation, covering both the OpenMM and ASE backends.

Example	System	Backend	Highlights
Müller-Brown	2D analytical potential	Pure NumPy / PyTorch	Full workflow: GADES → minima detection → path metadynamics → FES
AIB9	Aib₉ peptide in explicit solvent	OpenMM + GROMACS/PLUMED	GADES → SNRV CV learning → metadynamics → FES reweighting
Argon Crystal	Ar FCC supercell	ASE + LAMMPS	ASEBackend.with_gades() factory pattern
OpenMM Templates	Placeholder PDB	OpenMM	Reference templates showing correct GADES setup structure