Name: conda-gromacs-5.1.2
Owner: Becksteinlab
Description: Conda package of gromacs 5.1.2 intended for testing purposes.
Created: 2016-06-30 15:10:18.0
Updated: 2017-02-28 00:23:15.0
Pushed: 2017-02-27 20:34:19.0
Homepage: null
Size: 11
Language: Shell
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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:
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
ce `get_gmx 5.1.2`
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
a install -c becksteinlab gromacs-5.1.2
(TBW)
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
).
We welcome contributions in the form of issue reports and pull requests.