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Packmol is free software. You can redistribute it and/or modify it under the terms of the MIT License.

To support our continued development of the software, we kindly ask that you cite the reference below in your publications if the software was useful:

L. Martínez, R. Andrade, E. G. Birgin, J. M. Martínez. Packmol: A package for building initial configurations for molecular dynamics simulations. Journal of Computational Chemistry, 30(13):2157-2164, 2009.

1Julia Wrapper (recommended)

aInstall Julia

Download and install the Julia programming language from: https://julialang.org/downloads/

bInteractive Usage

b.1) Install Packmol:

Open Julia and type:

julia> import Pkg; Pkg.add("Packmol")

b.2) Running Packmol:

Inside the Julia REPL, type:

julia> using Packmol; run_packmol()

This will open a GUI from which you will be able to select the input file to be used by Packmol.

cCommand-line Interface

The ~/.julia/bin/packmol executable must be in your path after installation.

c.1) Install the Packmol app:

julia -e 'import Pkg; Pkg.Apps.add("Packmol")'

c.2) Run Packmol as standalone app from the shell:

packmol -i input.inp

Additional details can be found in the Packmol.jl page.

Current versions:
Packmol version Packmol.jl version

2Python Package Index (PyPI)

Install using pip:

pip install packmol

Or run it using uv:

uvx packmol
Current version: PyPI version

3Source Code from GitHub

[LATEST RELEASE REPOSITORY]

This is the repository of the source code of the latest release of Packmol. Download the zip or tar.gz files, which contain the source code. Next, follow the installation instructions to compile the package.

Current version: Latest release version

4Conda/Mamba Package Managers

[conda-forge/packmol-feedstock]

Note: We do not maintain these packages. Please report any issues to the maintainers of the conda-forge feedstock.
Current version: Conda version

If you experience any problem while downloading, please write to leandromartinez98@gmail.com

Packmol is under constant development, and new features and bug fixes may introduce other bugs and regressions. Please let us know if you find any problem, or regressions, so we can fix them.