diff --git a/README.rst b/README.rst index 49b34262877..d30c10a1756 100644 --- a/README.rst +++ b/README.rst @@ -6,11 +6,25 @@ |docs| |devdocs| |usergroup| |developergroup| |anaconda| |mybinder| +MDAnalysis_ is a Python library for the analysis of computer simulations of many-body systems at the molecular scale, spanning use cases from interactions of drugs with proteins to novel materials. It is widely used in the scientific community and is written by scientists for scientists. -MDAnalysis_ is a Python toolkit to analyze molecular dynamics -trajectories generated by a wide range of popular simulation packages -including DL_Poly, CHARMM, Amber, NAMD, LAMMPS, and Gromacs. (See the -lists of supported `trajectory formats`_ and `topology formats`_.) +It works with a a wide range of popular simulation packages including Gromacs, Amber, NAMD, CHARMM, DL_Poly, HooMD, LAMMPS and many other — see the lists of supported `trajectory formats`_ and `topology formats`_. +MDAnalysis also includes widely used analysis algorithms in the `MDAnalysis.analysis`_ module. + + +The MDAnalysis project uses an `open governance model` and is fiscally sponsored by `NumFOCUS`_. Consider making +a `tax-deductible donation`_ to help the project pay for developer time, professional services, travel, workshops, and a variety of other needs. + +.. image:: https://raw.githubusercontent.com/numfocus/templates/master/images/numfocus-logo.png + :height: 60px + :target: https://numfocus.org/project/mdanalysis + :align: center + +This project is bound by a `Code of Conduct`_. + + +Example analysis script +======================= .. code:: python @@ -30,9 +44,9 @@ lists of supported `trajectory formats`_ and `topology formats`_.) # Iterate through trajectories for ts in u.trajectory: print(ag.center_of_mass()) - -There are also a number of tutorials_ on the MDAnalysis homepage that explain -how to conduct RMSD calculations, Alignment and more features of MDAnalysis. + +There are a number of tutorials_ on the MDAnalysis homepage that explain +how to conduct RMSD calculations, Alignment and many more features of MDAnalysis. Source code =========== @@ -72,24 +86,15 @@ to find uncovered code. -The MDanalysis project uses an `open governance model` and is fiscally sponsored by `NumFOCUS`_. Consider making -a `tax-deductible donation`_ to help the project pay for developer time, professional services, travel, workshops, and a variety of other needs. - -.. image:: https://raw.githubusercontent.com/numfocus/templates/master/images/numfocus-logo.png - :scale: 1 % - :target: - :align: center - - - .. Footnotes .. [*] **build**: Unit testing is for the whole package; **coverage** is shown for the core library modules and the analysis modules. .. _NumFOCUS: https://numfocus.org/ -.. _open governance model:https://github.com/MDAnalysis/mdanalysis/blob/master/GOVERNANCE.rst -.. _tax-deductible donation: () +.. _open governance model: https://www.mdanalysis.org/about/#governance +.. _tax-deductible donation: https://numfocus.salsalabs.org/supportmdanalysis +.. _`Code of Conduct`: https://www.mdanalysis.org/pages/conduct/ .. _trajectory formats: https://docs.mdanalysis.org/documentation_pages/coordinates/init.html#id1 .. _topology formats: https://docs.mdanalysis.org/documentation_pages/topology/init.html#supported-topology-formats .. _Issue 87: https://github.com/MDAnalysis/mdanalysis/issues/87