PACKMOL

Initial configurations for Molecular Dynamics Simulations by packing optimization

Institute of Chemistry and Institute of Mathematics
University of Campinas
Institute of Mathematics and Statistics
University of São Paulo

Packmol:

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Input Examples
User guide
Utilities
External links
Applications

Reference:

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Contact:

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

In order to keep our motivation in developing the software, we kindly ask that you to 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.

How to download and install Packmol:

The main supported way to get Packmol running on any platform (Windows, MacOS, Linux) is to use the Julia wrapper for Packmol:

a) Install the Julia programming language from: https://julialang.org/downloads/

b) For interactive 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.

c) Command-line interface (.julia/bin/packmol executable must be in the path after installation):
c.1) Install the Packmol app by executing:   julia -e 'import Pkg; Pkg.Apps.add("Packmol")'
c.2) Running Packmol, as standalone app from the shell:   packmol -i input.inp

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

Current versions:

Installation alternatives:

2. Python Package Index (PyPI)
You can install it using pip: pip install packmol
or run it using uv: uvx packmol
Current version:

3. [LATEST RELEASE REPOSITORY]: This is the repository of the source-code of the latest release of Packmol. Download the zip or tar.gz file files, which contain the source code. Next, follow the installation instructions to install the package. Current version: Packmol latest release version

4. [conda-forge/packmol-feedstock]: Conda and mamba package managers: We *do not* maintain these packages, so please report any issues to the maintainers of the conda-forge feedstock. Current 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.