From 44650ed9b877634bfe8261ebb902c3ee0b18ae62 Mon Sep 17 00:00:00 2001 From: Simon Gravelle Date: Sat, 6 Jul 2024 14:49:00 +0200 Subject: [PATCH] adde dexercice --- docs/sphinx/source/journal-article.bib | 11 +++++++ .../source/tutorials/level1/bulk-solution.rst | 29 ++++++++++--------- 2 files changed, 27 insertions(+), 13 deletions(-) diff --git a/docs/sphinx/source/journal-article.bib b/docs/sphinx/source/journal-article.bib index 7770db8..14b30db 100644 --- a/docs/sphinx/source/journal-article.bib +++ b/docs/sphinx/source/journal-article.bib @@ -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}, diff --git a/docs/sphinx/source/tutorials/level1/bulk-solution.rst b/docs/sphinx/source/tutorials/level1/bulk-solution.rst index 128c43e..a1b3cfc 100644 --- a/docs/sphinx/source/tutorials/level1/bulk-solution.rst +++ b/docs/sphinx/source/tutorials/level1/bulk-solution.rst @@ -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 ========================= @@ -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 @@ -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 \ No newline at end of file + 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`. \ No newline at end of file