@@ -57,19 +57,19 @@ The input files
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.. container :: justify
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- If you already followed the previous tutorial, :ref: `create-conf-label `,
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- simply skip this part.
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-
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For the present simulation, the initial atom
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positions and box size are given in a conf.gro file
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- (Gromos87 format) that you can download by clicking |conf-SO4.gro |.
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-
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- Save the conf.gro file in a folder. The file looks like that:
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+ (Gromos87 format) that you can download by clicking |conf-SO4.gro |
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+ (See also :ref: `create-conf-label `).
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.. |conf-SO4.gro | raw :: html
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<a href="../../../../inputs/bulksolution/conf.gro" target="_blank">here</a>
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+ .. container :: justify
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+
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+ Save the *conf.gro * file in a folder. The file looks like that:
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+
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.. code-block :: bw
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Na2SO4 solution
@@ -88,10 +88,9 @@ The input files
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.. container :: justify
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- The first line 'Na2SO4 solution' is just a comment, the
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- second line is the total number of atoms, and the last
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- line is the box dimension in nanometer, here 3.36 nm
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- by 3.36 nm by 3.36 nm. Between the second and the
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+ The first line *Na2SO4 solution * is just a comment, the second line is the
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+ total number of atoms, and the last line is the box dimension in nanometer,
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+ here 3.36 nm by 3.36 nm by 3.36 nm. Between the second and the
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last lines, there is one line per
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atom. Each line indicates, from left to right, the
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residue Id (the atoms of the same
@@ -100,11 +99,15 @@ The input files
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and finally the atom position (x, y, and z
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coordinate in nm).
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+ .. container :: justify
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+
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Note that the format of conf.gro file is fixed,
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all columns are in a fixed position. For example,
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the first five columns are for the residue number.
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- A conf.gro file can be visualized using VMD by
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+ .. container :: justify
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+
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+ The *conf.gro * file can be visualized using VMD by
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typing in the terminal:
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.. code-block :: bash
@@ -123,28 +126,24 @@ The input files
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:alt: Gromacs initial configuration of SO\ :sub:`4`\ :sup:`2-` and Na\ :sup:`+` ions visualized with VMD
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:class: only-dark
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+ .. container :: figurelegend
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+
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Figure: SO\ :sub: `4`\ :sup: `2-` ions (in yellow and
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red) and Na\ :sub: `+` ions (blue) in water (red and
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- white).
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-
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- .. container :: justify
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-
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- You have to play with atoms' representation and color
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- to make it look better than it is by default. I wrote a
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- small |vmd-tutorial | that explains how to obtain nice looking image.
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+ white). Here, the atoms representation and colors was modified. Follow this
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+ |vmd-tutorial | from the LAMMPS tutorials webpage to obtain similar rendering.
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.. |vmd-tutorial | raw :: html
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<a href="https://lammpstutorials.github.io/sphinx/build/html/tutorials/vmd/vmd-tutorial.html" target="_blank">VMD tutorial</a>
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.. container :: justify
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- As can be seen in this figure , the water molecules are
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+ As can be seen using VMD , the water molecules are
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arranged in a quite unrealistic and regular manner, with
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all dipoles facing in the same direction, and possibly
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wrong distances between some of the molecules and ions.
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-
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- This will be fixed during energy minimization, see below.
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+ This will be fixed during energy minimization.
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2) The topology file (.top)
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---------------------------
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