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simongravelle committed Jul 6, 2024
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11 changes: 11 additions & 0 deletions docs/sphinx/source/journal-article.bib
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Expand Up @@ -193,6 +193,17 @@ @article{wong2016good
publisher={Elsevier}
}

@article{sedlmeier2011spatial,
title={Spatial correlations of density and structural fluctuations in liquid water: A comparative simulation study},
author={Sedlmeier, Felix and Horinek, Dominik and Netz, Roland R},
journal={Journal of the American Chemical Society},
volume={133},
number={5},
pages={1391--1398},
year={2011},
publisher={ACS Publications}
}

@article{wang2020lennard,
title={The Lennard-Jones potential: when (not) to use it},
author={Wang, Xipeng and Ram{\'\i}rez-Hinestrosa, Sim{\'o}n and Dobnikar, Jure and Frenkel, Daan},
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29 changes: 16 additions & 13 deletions docs/sphinx/source/tutorials/level1/bulk-solution.rst
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Expand Up @@ -539,8 +539,8 @@ Energy minimization

.. container:: justify

The system is now in a favorable state and the molecular dynamics simulation
can be started.
Thank to the energy minimization, the system is now in a favorable state
and the molecular dynamics simulation can be started safely.

Minimalist NVT input file
=========================
Expand Down Expand Up @@ -1045,7 +1045,7 @@ Radial distribution function

The radial distribution functions highlight the typical distance between
the different species of the fluid. For instance, it can be seen that
there is a hydration layer of water around sodium ions at a typical
there is a strong hydration layer of water around sodium ions at a typical
distance of :math:`2.4 ~ \text{Å}` from the center of the sodium ion.

Mean square displacement
Expand Down Expand Up @@ -1112,17 +1112,20 @@ Mean square displacement

.. include:: ../../non-tutorials/accessfile.rst

..
Going further with exercises
============================

Cage effect
-----------
Going further with exercises
============================

.. container:: justify

.. container:: justify
The solutions can be found in the GitHub repository of GROMACS tutorials.

The *cage effect* describes the dynamical confinement of a molecule
or an atom by its neighors. Modify *production.mdp* and probe the *cage effect*
for the sodium ions. Probe also the short-time ballistic regime.
Calculate the structure factor
------------------------------

.. container:: justify

Cannot be done right now, because gmx msd does not like dt < 1 ps
Use the *gmx saxs* command and extract its structure factor, or :math:`S(q)`.
The structure factor is a fundamental quantity that it commonly measured
experimentally through Small Angle X-ray Scattering (SAXS) or Small-Angle
Neutron Scattering (SANS) :cite:`hansen2013theory, sedlmeier2011spatial`.

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