.. -- mode: rst, coding: utf-8 -- .. The whole GromacsWrapper package is Copyright (c) 2009-2018 Oliver .. Beckstein and AUTHORS except where noted otherwise.

======================== README: GromacsWrapper

|build| |cov| |docs| |zenodo| |black| |PRsWelcome| |anaconda|

A primitive Python wrapper around the Gromacs_ tools. The library is tested with GROMACS 4.6.5, 2018.x, 2019.x, 2020.x, 2021.x, 2022.x, 2023.x (and 5.x and 2016.x should also work). It supports Python 3.8--3.12 on Linux and macOS.

GromacsWrapper also provides a small library (cook book) of often-used recipes and helper functions to set up MD simulations.

Documentation_ is mostly provided through the python doc strings and available at https://gromacswrapper.readthedocs.org for recent releases.

The source code is available in the GromacsWrapper git repository_.

Please be aware that this is beta software that most definitely contains bugs. It is your responsibility to ensure that you are running simulations with sensible parameters.

.. _Gromacs: http://www.gromacs.org .. _Documentation: https://gromacswrapper.readthedocs.org/en/latest/ .. _GromacsWrapper git repository: https://github.com/Becksteinlab/GromacsWrapper .. |build| image:: https://github.com/Becksteinlab/GromacsWrapper/actions/workflows/ci.yaml/badge.svg?branch=main :target: https://github.com/Becksteinlab/GromacsWrapper/actions/workflows/ci.yaml :alt: Build Status
.. |cov| image:: https://codecov.io/gh/Becksteinlab/GromacsWrapper/badge.svg :target: https://codecov.io/gh/Becksteinlab/GromacsWrapper :alt: Code Coverage :scale: 100% .. |zenodo| image:: https://zenodo.org/badge/13219/Becksteinlab/GromacsWrapper.svg :target: https://zenodo.org/badge/latestdoi/13219/Becksteinlab/GromacsWrapper :alt: Latest release on zenodo (with DOI) .. |docs| image:: https://readthedocs.org/projects/gromacswrapper/badge/?version=latest :target: https://gromacswrapper.readthedocs.org/en/latest/?badge=latest :alt: Documentation .. |PRsWelcome| image:: https://img.shields.io/badge/PRs-welcome-brightgreen.svg :target: http://makeapullrequest.com :alt: PRs Welcome! .. |anaconda| image:: https://anaconda.org/conda-forge/gromacswrapper/badges/version.svg :target: https://anaconda.org/conda-forge/gromacswrapper :alt: Anaconda.org package .. |black| image:: https://img.shields.io/badge/code%20style-black-000000.svg :target: https://github.com/psf/black :alt: black

Quick Start

Given a PDB file 1iee.pdb, set up and run a simple simulation (assuming you have all other input files at hand such as the MDP files)::

import gromacs print(gromacs.release) 2018.2 help(gromacs.pdb2gmx) DESCRIPTION

gmx pdb2gmx reads a .pdb (or .gro) file, reads some database files, adds hydrogens to the molecules and generates coordinates in GROMACS ... ... OPTIONS

Options to specify input files:

-f [<.gro/.g96/...>] (eiwit.pdb) Structure file: gro g96 pdb brk ent esp tpr ... ...

gromacs.pdb2gmx(f="1iee.pdb", o="protein.gro", p="topol.top", ... ff="oplsaa", water="tip4p") gromacs.editconf(f="protein.gro", o="boxed.gro", ... bt="dodecahedron", d=1.5, princ=True, ... input="Protein") gromacs.solvate(cp="boxed.gro", cs="tip4p", p="topol.top", ... o="solvated.gro") gromacs.grompp(f="emin.mdp", c="solvated.gro", p="topol.top", ... o="emin.tpr") gromacs.mdrun(v=True, deffnm="emin") gromacs.grompp(f="md.mdp", c="emin.gro", p="topol.top", o="md.tpr") gromacs.mdrun(v=True, deffnm="md")

License

The GromacsWrapper package is made available under the terms of the GNU Public License v3_ (or any higher version at your choice) except as noted below. See the file COPYING for the licensing terms for all modules.

.. _GNU Public License v3: http://www.gnu.org/licenses/gpl.html

Installation

Releases

The latest version of GromacsWrapper from PyPi_ can be installed with ::

pip install GromacsWrapper

or as a conda-forge package_ with conda from the conda-forge channel ::

conda install -c conda-forge gromacswrapper

.. _latest version of GromacsWrapper from PyPi: https://pypi.org/project/GromacsWrapper/

.. _conda-forge package: https://anaconda.org/conda-forge/gromacswrapper

Development version

The main branch in the GitHub source repository generally contains useful code but nevertheless, things can break in weird and wonderful ways. Please report issues through the Issue Tracker_.

To use the development code base: checkout the main branch::

git clone https://github.com/Becksteinlab/GromacsWrapper.git

and install ::

pip install GromacsWrapper/

Code contributions are welcome. We use black_ for uniform code formatting so please install black_ and run it on your code.

.. _black: https://github.com/psf/black

Download and Availability

The GromacsWrapper home page is http://github.com/Becksteinlab/GromacsWrapper. The latest release of the package is being made available from https://github.com/Becksteinlab/GromacsWrapper/releases

You can also clone the GromacsWrapper git repository_ or fork for your own development::

git clone git://github.com/Becksteinlab/GromacsWrapper.git

Questions

Please ask questions in the Issue Tracker_ (instead of private email).

Reporting Bugs and Contributing to GromacsWrapper

Please use the Issue Tracker_ to report bugs, installation problems, and feature requests. Ask questions in the Discussion forum_.

Pull requests for bug fixes and enhancements are very welcome. See http://makeapullrequest.com for a general introduction on how make a pull request and contribute to open source projects.

.. _Issue Tracker: https://github.com/Becksteinlab/GromacsWrapper/issues .. _Discussion forum: https://github.com/Becksteinlab/GromacsWrapper/discussions

Building Documentation

Install Sphinx::

pip install sphinx

and compile::

cd GromacsWrapper python setup.py build_sphinx

Citing

|zenodo|

GromacsWrapper was written by Oliver Beckstein with contributions from many other people. Please see the file AUTHORS_ for all the names.

If you find this package useful and use it in published work I'd be grateful if it was acknowledged in text as

"... used GromacsWrapper (Oliver Beckstein et al, https://github.com/Becksteinlab/GromacsWrapper doi: 10.5281/zenodo.17901)"

or in the Acknowledgements section.

Thank you.

.. _AUTHORS: https://raw.githubusercontent.com/Becksteinlab/GromacsWrapper/main/AUTHORS