Examples¶

The repository includes five canonical Packmol-equivalent workloads. Each can be run directly through the CLI:

molpack examples/pack_mixture/mixture.inp
molpack examples/pack_bilayer/bilayer-comment.inp
molpack examples/pack_interface/interface.inp
molpack examples/pack_spherical/spherical-comment.inp
molpack examples/pack_solvprotein/solvprotein.inp

Workloads¶

Workload	Script	Demonstrates
Mixture	`examples/pack_mixture/mixture.inp`	Two species co-packed in a cube.
Bilayer	`examples/pack_bilayer/bilayer-comment.inp`	Atom-subset plane restraints for layer orientation.
Interface	`examples/pack_interface/interface.inp`	Liquid-liquid interface around a fixed solute.
Spherical	`examples/pack_spherical/spherical-comment.inp`	Nested radial shells.
Solvated protein	`examples/pack_solvprotein/solvprotein.inp`	Fixed protein plus water and ions.

Compare with programmatic APIs¶

The same workloads also exist as Rust examples under examples/pack_* and as Python scripts under python/examples/. Use them when you want to compare a scripted .inp job with the builder APIs.

cargo run --release --features io --example pack_mixture
cd python
python examples/pack_mixture.py