Gromacs_py
Gromacs_py is a Python library allowing a simplified use of the Gromacs MD simulation software. Gromacs_py can build a system topologie based on a pdb file, create the simulation system (pbc box, adding water and ions) and run minimisation, equilibration and production runs. One of the main objective of the Gromacs_py wrapper is to automatize routine operations for MD simulation of multiple systems.
Gromacs_py is under active development using continuous integration with Travis Cl.
- Online Documentation:
- Source code repository:
Quick install
The latest release can be installed via pip or conda.
Conda
If you don’t need a GPU compiled version of Gromacs you can use directly the Gromacs_py conda package to install both Gromacs software and Gromacs_py library:
conda install -c bioconda gromacs_pyPip (Deprecated)
If the folowing softwares/modules are installed then you need to install the Gromacs_py library using pypi :
pip install gromacs_pyGromacs (version >= 5.1)
Ambertools
Rdkit
Acpype
and add the software path Gromacs in the environmnent variable $PATH, eg. for gromacs:
# Add gromacs 'gmx' path:
export PATH='*path_to_gromacs*/bin/':$PATHLicense
This project is licensed under the GNU General Public License v2.0 - see the LICENSE file for details.
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Metadata
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Release files for gromacs-py 2.0.3
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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| gromacs_py-2.0.3.tar.gz | 8.0 MB | Without provenance | Details for gromacs_py-2.0.3.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| gromacs_py-2.0.3-py3-none-any.whl | Python 3 | none | any | Details for gromacs_py-2.0.3-py3-none-any.whl |
Total release size: 9.5 MB
Release files / gromacs_py-2.0.3.tar.gz
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| Tags | Python 3 |
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