README for conda-gromacs-5.1.2

This repository contains everything needed to build conda packages for the popular Gromacs molecular dynamics package.

WARNING: The package builds a minimal, portable Gromacs version that is primarily useful for testing. It is not recommended to use it for production-scale simulations.

Reduced performance features:

• only thread parallelization
• uses bundled FFT (not a fast FFT)
• no GPU support

Using the installed package

Multiple versions of Gromacs can be installed in parallel. A script get_gmx is installed in the user's home directory that allows the user to select the desired version of Gromacs. It returns the path to the GMXRC startup script, which in turn needs to be sourced to set up the Gromacs environment. For instance, to select version 5.1.2 one would run in the shell

source `get_gmx 5.1.2`

Pre-built packages

Anaconda packages for linux-64 are available in the Anaconda Cloud channel anaconda.org/becksteinlab. If you have conda installed you can install this package with

conda install -c becksteinlab gromacs-5.1.2

Building the package

(TBW)

Licensing

Gromacs itself is published under the GNU Lesser General Public License (LGPL), version 2.1. The files to build anaconda packages are licensed under the MIT license (see file LICENSE).

Contributing

We welcome contributions in the form of issue reports and pull requests.