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docs/sphinx/source/journal-article.bib

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@@ -193,6 +193,17 @@ @article{wong2016good
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publisher={Elsevier}
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}
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@article{sedlmeier2011spatial,
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title={Spatial correlations of density and structural fluctuations in liquid water: A comparative simulation study},
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author={Sedlmeier, Felix and Horinek, Dominik and Netz, Roland R},
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journal={Journal of the American Chemical Society},
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volume={133},
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number={5},
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pages={1391--1398},
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year={2011},
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publisher={ACS Publications}
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}
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@article{wang2020lennard,
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title={The Lennard-Jones potential: when (not) to use it},
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author={Wang, Xipeng and Ram{\'\i}rez-Hinestrosa, Sim{\'o}n and Dobnikar, Jure and Frenkel, Daan},

docs/sphinx/source/tutorials/level1/bulk-solution.rst

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@@ -539,8 +539,8 @@ Energy minimization
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.. container:: justify
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The system is now in a favorable state and the molecular dynamics simulation
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can be started.
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Thank to the energy minimization, the system is now in a favorable state
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and the molecular dynamics simulation can be started safely.
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Minimalist NVT input file
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=========================
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The radial distribution functions highlight the typical distance between
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the different species of the fluid. For instance, it can be seen that
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there is a hydration layer of water around sodium ions at a typical
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there is a strong hydration layer of water around sodium ions at a typical
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distance of :math:`2.4 ~ \text{Å}` from the center of the sodium ion.
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Mean square displacement
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.. include:: ../../non-tutorials/accessfile.rst
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..
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Going further with exercises
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============================
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Cage effect
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-----------
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Going further with exercises
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============================
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.. container:: justify
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.. container:: justify
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The solutions can be found in the GitHub repository of GROMACS tutorials.
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The *cage effect* describes the dynamical confinement of a molecule
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or an atom by its neighors. Modify *production.mdp* and probe the *cage effect*
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for the sodium ions. Probe also the short-time ballistic regime.
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Calculate the structure factor
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------------------------------
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.. container:: justify
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Cannot be done right now, because gmx msd does not like dt < 1 ps
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Use the *gmx saxs* command and extract its structure factor, or :math:`S(q)`.
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The structure factor is a fundamental quantity that it commonly measured
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experimentally through Small Angle X-ray Scattering (SAXS) or Small-Angle
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Neutron Scattering (SANS) :cite:`hansen2013theory, sedlmeier2011spatial`.

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