@@ -33,7 +33,7 @@ is analyzed using GROMACS utilities, radial distribution functions are
3333extracted, and the trajectories are visualized using VMD :cite: `humphrey1996vmd `.
3434
3535.. include :: ../../non-tutorials/needhelp.rst
36- .. include :: ../../non-tutorials/GROMACS2024.2 .rst
36+ .. include :: ../../non-tutorials/GROMACS2025.1 .rst
3737
3838..
3939 The input files
@@ -207,23 +207,22 @@ The final **conf.gro** file contains :
207207 818Sol MW1 3242 1.130 0.170 2.960
208208 3.50000 3.50000 3.50000
209209
210- .. figure :: ../ figures/level1/bulk-solution/step0-light .png
211- :alt: Gromacs initial configuration of :math:`\text{SO}_4^{2-}` and :math:`\text{Na}_+` ions visualized with VMD
210+ .. figure :: figures/populate-box .png
211+ :alt: Gromacs configuration SO4 Na ions visualized with VMD
212212 :class: only-light
213213
214- .. figure :: ../ figures/level1/bulk-solution/step0-dark .png
215- :alt: Gromacs initial configuration of :math:`\text{SO}_4^{2-}` and :math:`\text{Na}_+` ions visualized with VMD
214+ .. figure :: figures/populate-box-dm .png
215+ :alt: Gromacs configuration SO4 Na ions visualized with VMD
216216 :class: only-dark
217217
218218.. container :: figurelegend
219219
220220 Figure: :math: `\text {SO}_4 ^{2 -}` ions, :math: `\text {Na}_+` ions, and water molecules.
221221 Oxygen atoms are in red, hydrogen in white, sodium in blue, and sulfur in
222- yellow. For better rendering, the atom representation and colors were
223- modified with respect to the default VMD representation.
222+ yellow. For easier visualization, water molecules are represented as sticks.
224223
225- As can be seen using VMD, the water molecules are arranged in a quite
226- unrealistic manner, with some molecules being too close . This will need to be
224+ The molecules and ions have been placed randomly in space, and
225+ are therefore arranged in a quite unrealistic manner . This will be
227226fixed during energy minimization.
228227
229228Set the parameters
0 commit comments