Examples¶
The Rust examples live under examples/pack_* and use the io feature to read
the bundled structure files.
cargo run --release --features io --example pack_mixture
cargo run --release --features io --example pack_bilayer
cargo run --release --features io --example pack_interface
cargo run --release --features io --example pack_spherical
cargo run --release --features io --example pack_solvprotein
| Example | Demonstrates |
|---|---|
pack_mixture |
Two-component water/urea cube. |
pack_bilayer |
Plane restraints and atom-subset orientation. |
pack_interface |
Solvents around a fixed molecule. |
pack_spherical |
Nested spherical shells. |
pack_solvprotein |
Fixed protein solvation with water and ions. |
Optional progress and trajectory output are controlled by environment variables:
MOLRS_PACK_EXAMPLE_PROGRESS=1 cargo run --release --features io --example pack_mixture
MOLRS_PACK_EXAMPLE_XYZ=1 cargo run --release --features io --example pack_mixture
For Packmol-style input files, use the matching CLI examples.