https://github.com/becksteinlab/conda-gromacs-5.1.2
Conda package of gromacs 5.1.2 intended for testing purposes.
Science Score: 23.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
○.zenodo.json file
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○DOI references
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✓Academic publication links
Links to: acs.org -
○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (12.7%) to scientific vocabulary
Keywords
Repository
Conda package of gromacs 5.1.2 intended for testing purposes.
Basic Info
- Host: GitHub
- Owner: Becksteinlab
- License: mit
- Language: Shell
- Default Branch: master
- Size: 10.7 KB
Statistics
- Stars: 1
- Watchers: 1
- Forks: 1
- Open Issues: 4
- Releases: 0
Topics
Metadata Files
README.md
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.
Owner
- Name: Becksteinlab
- Login: Becksteinlab
- Kind: organization
- Email: obeckste@asu.edu
- Location: Tempe, AZ
- Website: https://becksteinlab.physics.asu.edu
- Repositories: 56
- Profile: https://github.com/Becksteinlab
Computational Biophysics at Arizona State University
GitHub Events
Total
Last Year
Issues and Pull Requests
Last synced: over 1 year ago
All Time
- Total issues: 8
- Total pull requests: 2
- Average time to close issues: 6 days
- Average time to close pull requests: about 1 hour
- Total issue authors: 2
- Total pull request authors: 1
- Average comments per issue: 0.88
- Average comments per pull request: 0.0
- Merged pull requests: 2
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- orbeckst (6)
- ianmkenney (2)
Pull Request Authors
- ianmkenney (2)