GromacsWrapper 0.9.1rc1

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.

Installation

pip install GromacsWrapper

conda install -c conda-forge gromacswrapper

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

pip install GromacsWrapper/

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 Discussion forum (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.

Building Documentation

Install Sphinx:

pip install sphinx

and compile:

cd GromacsWrapper
python setup.py build_sphinx

Citing

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.