README.rst
taurenmd
========
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**A command-line interface for analysis routines of Molecular Dynamics data.**
**Taurenmd** provides an easy, flexible and extensible, **command-line** interface for the most common *(and not so common)* routines of analysis and representation of Molecular Dynamics (MD) data.
It bridges the gap between the highly complex (and powerful) Python libraries available for analysis of MD data and the *non-developer* users that lack the programming skills to perform a thorough and proficient use those libraries. *But not only*, **taurenmd** also facilitates high throughput operations, even to those proficient *devs*, because complex executions are reduced to single argument-rich command-lines that can be concatenated or aliased.
**Taurenmd** wraps around feature-rich and powerful MD analysis libraries such as `MDAnalysis <https://www.mdanalysis.org/>`_ and `MDTraj <http://mdtraj.org>`_ *(but not only)*, combining them to extract the best of *those worlds*. We use these libraries to access and extract MD data and calculate observables, and we have also added our own routines of analysis when needed. When using this software, you **should** cite **taurenmd** together with the dependencies used, please read our `Citing <https://taurenmd.readthedocs.io/en/latest/citing.html>`_ page for a detailed explanation.
Though designed to perform as a command-line user-directed interface, all **taurenmd**'s core functions are openly distributed and documented. Currently, there are already `several command-line interfaces available <https://taurenmd.readthedocs.io/en/latest/reference/clients.html>`_, some that perform only single tasks, while others allow complex setups, all are *one-liners*.
With this said, **taurenmd** aims to be a flexible and extensible peace of software, built as simple and modular as we can think of, to *agile* the incorporation of new functionalities as needed.
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Documentation
=============
**taurenmd**'s full documentation is available at: https://taurenmd.readthedocs.io, read there:
#. how to install
#. usage examples
#. citing
#. *etc...*