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Welcome to MDANSE's documentation!
==================================

**Useful links**: `MDANSE GitHub <https://github.com/ISISNeutronMuon/MDANSE>`_ | `MDANSE-Examples GitHub <https://github.com/ISISNeutronMuon/MDANSE-Examples>`_

**MDANSE (Molecular Dynamics Analysis for Neutron Scattering Experiments)**
is a Python application designed for computing neutron observables
from molecular dynamics (MD) trajectories.
The results can be directly compared with
neutron scattering experiments, particularly inelastic and quasi-elastic
neutron scattering spectroscopies.

MDANSE can analyse MD trajectories 
produced by different simulation software, including
CASTEP, VASP, Gromacs, DL_POLY, CHARMM, LAMMPS, DFTB and CP2K.
General-purpose trajectory converters using external libraries
(ASE, mdtraj and MDAnalysis) are also available in MDANSE.

The recommended way of working with MDANSE is via the
graphical user interface (GUI) provided by
the `MDANSE_GUI Python package <https://pypi.org/project/MDANSE-GUI/>`_.
However, it is also possible to install only
`the core MDANSE package <https://pypi.org/project/MDANSE/>`_ and
use it to run analysis scripts
(also the scripts created in the GUI on another platform).

The MDANSE project has been published previously in: \
`G. Goret, B. Aoun, E. Pellegrini, "MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations",
J. Chem. Inf. Model. 2017, 57, 1, 1–5 <https://doi.org/10.1021/acs.jcim.6b00571>`_.


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           <h3>💡 Explanations</h3>
           <p>Learn the basics and core concepts of MDANSE.</p>
           <a href="explanations/index.html">Learn More</a>
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           <h3>⚛️ How-To Guides</h3>
           <p>Practical step-by-step guides to help you utilize MDANSE effectively.</p>
           <a href="how_to_guides/index.html">Learn More</a>
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           <h3>🧪 Tutorials</h3>
           <p>Detailed tutorials to help you get started with MDANSE.</p>
           <a href="tutorials/T_external.html">Learn More</a>
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           <h3>📚 Technical References</h3>
           <p>Deep dive into the technical details of MDANSE.</p>
           <a href="technical_references/index.html">Learn More</a>
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    MDANSE-Examples <https://github.com/ISISNeutronMuon/MDANSE-Examples>