recipe gromacs_mpi/2021

GROMACS is a versatile package to perform molecular dynamics.

Homepage:

http://www.gromacs.org/

License:

LGPL-2.1-or-later

Recipe:

/gromacs_mpi/2021/meta.yaml

Links:

biotools: gromacs, doi: 10.5281/zenodo.2564764, doi: 10.5281/zenodo.2564761, doi: 10.1016/j.softx.2015.06.001, rrid: SCR_014565, usegalaxy-eu: gmx_sim

package gromacs_mpi

versions:

2021.1-0,  2021-1,  2021-0

depends _openmp_mutex:

>=4.5

depends fftw:

>=3.3.9,<4.0a0

depends libgcc-ng:

>=9.3.0

depends libhwloc:

2.*

depends libhwloc:

>=2.4.1,<2.4.2.0a0

depends libstdcxx-ng:

>=9.3.0

depends mpich:

>=3.4.1,<4.0a0

depends ocl-icd:

>=2.3.0,<3.0a0

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 gromacs_mpi

and update with::

   mamba update gromacs_mpi

To create a new environment, run:

mamba create --name myenvname gromacs_mpi

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/gromacs_mpi:<tag>

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

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