recipe godmd

GOdMD Conformational Transitions with discrete Molecular Dynamics

Homepage:

http://mmb.irbbarcelona.org/gitlab/adam/GOdMD

License:

APACHE / Apache Software License

Recipe:

/godmd/meta.yaml

GOdMD is a new method for determining pathways for conformational transitions in macromolecules based on the use of discrete molecular dynamics and biasing techniques based on a combination of essential dynamics and Maxwell-Demon sampling techniques. The method can work with high efficiency at different levels of resolution, including the atomistic one, and can help to define initial pathways for further exploration by means of more accurate atomistic molecular dynamics simulations.

package godmd

(downloads) docker_godmd

versions:

1.0.0-4,  1.0.0-3,  1.0.0-2,  1.0.0-0

depends libgcc-ng:

>=10.3.0

depends libgfortran-ng:

depends libgfortran5:

>=10.3.0

depends libstdcxx-ng:

>=10.3.0

depends python_abi:

3.9.* *_cp39

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 godmd

and update with::

   mamba update godmd

To create a new environment, run:

mamba create --name myenvname godmd

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/godmd:<tag>

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

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Link to this page

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

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