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improved rst
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simongravelle committed Jan 4, 2024
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Expand Up @@ -86,33 +86,3 @@ Dumping frequency

Dumping period must be smaller than the smaller correlation time of the system, or a
significative error on :math:`R_1` will be connected.

For bulk system: check isotropy
-------------------------------

.. container:: justify

Although generally true for bulk systems, as showed for glycerol :cite:`becherMolecularDynamicsSimulations2021`,
it can be worth ensuring that the relation

.. math::
\frac{1}{6} G^{(0)} (t) = G^{(1)} (t) = \frac{1}{4} G^{(2)} (t)
.. container:: justify

actually stands. For a system of bulk water, the superimposition is clearly verified:

#todo : superimpose water, PEG-water, and slit silica on the same graph

.. image:: ../figures/best-practices/proportionality-dark.png
:class: only-dark
:alt: NMR results obtained from the LAMMPS simulation of water

.. image:: ../figures/best-practices/proportionality-light.png
:class: only-light
:alt: NMR results obtained from the LAMMPS simulation of water

.. container:: justify

If not, all three correlation functions must be calculated.

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