!!!!!I have stop developing this repository. It remains open as a register of the past¡¡¡¡¡
Tauren-MD is an interface that streamlines analysis routines for Molecular Dynamics.
Tauren-MD was designed to facilitate the usage of scientific MD analysis libraries to non-developer users, though it can be very useful also for the proficient Pythonistas out there.
Tauren-MD wraps around high performance MD analysis libraries, such as: MDTraj, MDAnalysis, OpenMM (and implementing others...); and it contains its own routines for data representation and export, such as curated plotting templates through matplotlib.
In this way, Tauren-MD attempts to be an à la carte menu where the user can easily chose from a predefined list of actions what she/he wants from hers/his trajectories: a configuration file can be easily setup with the desired routines and executed via the taurenmd executable file (created after installation).
The complete and latest Tauren-MD project description and full documentation is available online at the project's website.
If you have cloned this repository or downloaded any of the previous releases you can access the corresponding version documentation offline, simply open the index.html file stored in docs folder with your favourite web-browser.
Cite Tauren-MD project as:
- João M.C. Teixeira. joaomcteixeira/Tauren-MD. Zenodo. http://doi.org/10.5281/zenodo.2579632.
Or, if you want to cite a specific version you have used, refer to the DOI of that version, for example:
- João M.C. Teixeira. (2019, February 28). joaomcteixeira/Tauren-MD: v0.5.2 (Version v0.5.2). Zenodo. http://doi.org/10.5281/zenodo.2580076
You SHOULD by all means cite the Molecular Dynamics (MD) analysis libraries upon which Tauren-MD wraps. For example, by selecting "mdtraj" as "traj_type" in the configuration file you are making use of it, therefore you should also cite MDTraj along with Tauren-MD; the same applies for any other library Tauren-MD uses and which you have chosen to use.
Please read further on more details on how to cite Tauren-MD's dependencies.
The entire Tauren-MD code comes with no liability and is licensed under the GPL-3.0.
