recipe biobb_gromacs

biobb_gromacs is the Biobb module collection to perform molecular dynamics simulations using the GROMACS MD suite.

Homepage:

https://github.com/bioexcel/biobb_gromacs

Documentation:

http://biobb_gromacs.readthedocs.io/en/latest/

License:

APACHE / Apache Software License

Recipe:

/biobb_gromacs/meta.yaml

# biobb_gromacs

### Introduction Biobb_gromacs is the Biobb module collection to perform molecular dynamics simulationsusing the GROMACS MD suite. Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools. The latest documentation of this package can be found in our readthedocs site: [latest API documentation](http://biobb-gromacs.readthedocs.io/en/latest/).

### Copyright & Licensing This software has been developed in the [MMB group](http://mmb.irbbarcelona.org) at the [BSC](http://www.bsc.es/) & [IRB](https://www.irbbarcelona.org/) for the [European BioExcel](http://bioexcel.eu/), funded by the European Commission (EU H2020 [823830](http://cordis.europa.eu/projects/823830), EU H2020 [675728](http://cordis.europa.eu/projects/675728)).

* (c) 2015-2023 [Barcelona Supercomputing Center](https://www.bsc.es/) * (c) 2015-2022 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/) Licensed under the [Apache License 2.0](https://www.apache.org/licenses/LICENSE-2.0), see the file LICENSE for details.

![](https://bioexcel.eu/wp-content/uploads/2019/04/Bioexcell_logo_1080px_transp.png "Bioexcel")

package biobb_gromacs

(downloads) docker_biobb_gromacs

versions:

4.1.1-0,  4.1.0-0,  4.0.0-1,  4.0.0-0,  3.9.0-0,  3.8.1-0,  3.8.0-0

depends biobb_common:

4.1.0

depends gromacs:

2022.2

depends python:

>=3.8

requirements:

Installation

You need a conda-compatible package manager (currently either micromamba, mamba, or conda) and the Bioconda channel already activated (see set-up-channels).

While any of above package managers is fine, it is currently recommended to use either micromamba or mamba (see here for installation instructions). We will show all commands using mamba below, but the arguments are the same for the two others.

Given that you already have a conda environment in which you want to have this package, install with:

   mamba install biobb_gromacs

and update with::

   mamba update biobb_gromacs

To create a new environment, run:

mamba create --name myenvname biobb_gromacs

with myenvname being a reasonable name for the environment (see e.g. the mamba docs for details and further options).

Alternatively, use the docker container:

   docker pull quay.io/biocontainers/biobb_gromacs:<tag>

(see `biobb_gromacs/tags`_ for valid values for ``<tag>``)

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Link to this page

Render an install-with-bioconda badge with the following MarkDown:

[![install with bioconda](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg?style=flat)](http://bioconda.github.io/recipes/biobb_gromacs/README.html)