@@ -33,7 +33,7 @@ is analyzed using GROMACS utilities, radial distribution functions are
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extracted, and the trajectories are visualized using VMD :cite: `humphrey1996vmd `.
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.. include :: ../../non-tutorials/needhelp.rst
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- .. include :: ../../non-tutorials/GROMACS2024.2 .rst
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+ .. include :: ../../non-tutorials/GROMACS2025.1 .rst
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..
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The input files
@@ -207,23 +207,22 @@ The final **conf.gro** file contains :
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818Sol MW1 3242 1.130 0.170 2.960
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3.50000 3.50000 3.50000
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- .. figure :: ../ figures/level1/bulk-solution/step0-light .png
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- :alt: Gromacs initial configuration of :math:`\text{SO}_4^{2-}` and :math:`\text{Na}_+` ions visualized with VMD
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+ .. figure :: figures/populate-box .png
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+ :alt: Gromacs configuration SO4 Na ions visualized with VMD
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:class: only-light
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- .. figure :: ../ figures/level1/bulk-solution/step0-dark .png
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- :alt: Gromacs initial configuration of :math:`\text{SO}_4^{2-}` and :math:`\text{Na}_+` ions visualized with VMD
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+ .. figure :: figures/populate-box-dm .png
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+ :alt: Gromacs configuration SO4 Na ions visualized with VMD
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:class: only-dark
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.. container :: figurelegend
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Figure: :math: `\text {SO}_4 ^{2 -}` ions, :math: `\text {Na}_+` ions, and water molecules.
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Oxygen atoms are in red, hydrogen in white, sodium in blue, and sulfur in
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- yellow. For better rendering, the atom representation and colors were
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- modified with respect to the default VMD representation.
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+ yellow. For easier visualization, water molecules are represented as sticks.
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- As can be seen using VMD, the water molecules are arranged in a quite
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- unrealistic manner, with some molecules being too close . This will need to be
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+ The molecules and ions have been placed randomly in space, and
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+ are therefore arranged in a quite unrealistic manner . This will be
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fixed during energy minimization.
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Set the parameters
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