packmol ☆
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Description:
Packing optimization for molecular dynamics simulations
Type: Formula  |  Latest Version: 21.1.4@0  |  Tracked Since: Nov 26, 2025
Links: Homepage  |  formulae.brew.sh
Category: Other
Tags: molecular-dynamics simulation chemistry computational-science scientific-computing
Install: brew install packmol
About:
Packmol is a tool that creates initial configurations for molecular dynamics simulations by packing molecules into a defined region. It solves the complex optimization problem of arranging thousands of molecules without steric clashes, while respecting geometric constraints. This is essential for creating realistic starting points for simulations of solutions, mixtures, and biomolecular systems.
Key Features:
  • Creates initial configurations for molecular dynamics simulations
  • Supports arbitrary molecular geometries and mixtures
  • Handles large systems with thousands of molecules
  • Uses stochastic optimization to avoid steric clashes
  • Defines constraints via simple input files
Use Cases:
  • Creating initial configurations for solvated biomolecular systems
  • Preparing mixtures of multiple molecular species for simulation
  • Building amorphous polymer systems for materials science
Alternatives:
  • GROMACS – MD engine that includes basic solvation tools but less flexible packing than Packmol
  • VMD – Visualization tool with some solvation plugins, but not specialized for dense packing optimization
Version History
Detected Version Rev Change Commit
Nov 26, 2025 11:20pm 0 VERSION_BUMP 9e7d5309
Nov 19, 2024 1:27pm 0 VERSION_BUMP ef0c9960
Nov 19, 2024 1:02pm 0 VERSION_BUMP c1505e43
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