Skip to main content

Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software.

Project description Documentation Status


Gromacs_py is a Python library allowing a simplified use of the Gromacs MD simulation software. Gromacs_py can build a system topologie based on a pdb file, create the simulation system (pbc box, adding water and ions) and run minimisation, equilibration and production runs. One of the main objective of the Gromacs_py wrapper is to automatize routine operations for MD simulation of multiple systems.

Gromacs_py is under active development using continuous integration with Travis Cl.

Quick install

The latest release can be installed via pip or conda.


If Gromacs (version >= 5.1) is already install, then you need to install the Gromacs_py library using pypi, and add the Gromacs gmx command in the environmnent variable $PATH:

pip install gromacs_py

# Add gromacs 'gmx' path:
export PATH='*path_to_gromacs*/bin/':$PATH


If you don’t need a GPU compiled version of Gromacs you can use directly the Gromacs_py conda package to install both Gromacs software and Gromacs_py library:

conda install -c bioconda gromacs_py


See also the list of contributors who participated in this project.


This project is licensed under the GNU General Public License v2.0 - see the LICENSE file for details.

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for gromacs-py, version 2.0.2
Filename, size File type Python version Upload date Hashes
Filename, size gromacs_py-2.0.2.tar.gz (4.0 MB) File type Source Python version None Upload date Hashes View
Filename, size gromacs_py-2.0.2-py3-none-any.whl (1.7 MB) File type Wheel Python version py3 Upload date Hashes View

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page