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:

Download
Input Examples
User guide
Utilities
External links
Applications

Reference:

Citation
Features
Version history

Contact:

E-mail
Regular mail

Download

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:

1. The easiest way to get Packmol running on any platform (Windows, MacOS, Linux) is to use the Julia wrapper for Packmol. To use it:

a) Install Julia from:	https://julialang.org/downloads/
b) Open Julia and type:	`julia> import Pkg; Pkg.add("Packmol")`	(this will install the Packmol.jl package)
c) Inside the Julia REPL, type:	`julia> using Packmol; run_packmol()`	(running Packmol)

This will open a GUI from which you will be able to select the input file to be used by Packmol.
Steps a) and b) need to be done only once. Step c) is needed every time you want to run Packmol.
Additional details, like command-line execution and scripting alternatives, can be found in the Packmol.jl page.

Advanced download alternatives:

2. [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.

3. [conda-forge/packmol-feedstock]: Packmol is also available through conda and mamba package managers. We *do not* maintain these packages, so please report any issues to the maintainers of the conda-forge feedstock.

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.