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docs/sphinx/source/tutorials/tutorial1/bulk-solution.rst

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@@ -58,8 +58,8 @@ prepare the following three files (or sets of files):
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*gmx pdb2gmx*, *gmx trjconv*, or *gmx solvate*. This will be done
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in the next tutorial, :ref:`protein_electrolyte-label`.
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1) The configuration file (.gro)
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--------------------------------
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1) Populating the box
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---------------------
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Let us create the simulation box by placing the ions
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and molecules into it. To do so, we start from an
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This topology file for the SO\ :sub:`4`\ :sup:`2-` ion is written in the same
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format as **empty.gro**. It contains 5 atoms named ``O1``, ``O2``, ``O3``, ``O4``,
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and ``S1``, all grouped in a residue called ``SO4``.
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and ``S1``, all grouped in a residue called ``SO4``. Then, let us call the
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``insert-molecules`` command by typing in the terminal:
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.. code-block:: bw
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gmx insert-molecules -ci so4.gro -f empty.gro -o conf.gro -nmol 6 -radius 0.5
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Here, the ``insert-molecules`` command of GROMACS uses **empty.gro** as an input (flag ``-f``),
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and create a new **.gro** file named **conf.gro** with 6 residue (flag ``-nmol``).
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The ``-radius 0.5`` option is used to prevent ions for being inserted closer than
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:math:`0.5~\text{nm}` from each others. The output should indicate that the
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insertion were successful:
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.. code-block:: bw
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nb_so4=6
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gmx insert-molecules -ci so4.gro -f empty.gro -o conf.gro -nmol ${nb_so4} -radius 0.5
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Added 6 molecules (out of 6 requested)
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Writing generated configuration to conf.gro
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.. code-block:: bw
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