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CLI

Use the molpack binary when you already have a Packmol-style .inp script, or when you want a reproducible packing job that can be checked into a simulation workflow.

molpack mixture.inp

The file form resolves paths inside the script relative to the script's directory. Stdin mode is also supported and resolves relative paths against the current working directory:

molpack < mixture.inp

Install

cargo install molcrafts-molpack --features cli
molpack --help

For source builds:

cargo build --features cli --bin molpack

Minimal input

tolerance 2.0
seed 42
filetype pdb
output packed.pdb
nloop 400

structure water.pdb
  number 1000
  inside box 0. 0. 0. 40. 40. 40.
end structure

Every mobile structure should have a spatial restraint such as inside box, inside sphere, or a global pbc declaration. Without one, initial placement has to infer a huge free-space box and the run can become impractical.

Next steps

  • Packmol Script Notes links to the Packmol manual and lists molpack-specific keywords, formats, and parser behavior.
  • Formats documents readable and writable molecular file types.
  • Examples shows the five checked-in canonical workloads.