Packmol Skill

Build initial configurations for molecular dynamics simulations using Packmol.

What is Packmol?

Packmol creates initial configurations for MD simulations by packing molecules according to spatial constraints. It places molecules in boxes, around proteins, at interfaces, or within complex geometries (spheres, cylinders, ellipsoids) while ensuring no overlaps.

Installation

Install Packmol via pip:

pip install packmol

Verify installation: